1,3-bis[ethyl(prop-2-ynyl)amino]propan-2-ol;1,3-bis(2-methylbut-3-yn-2-ylamino)propan-2-ol;bis(4-(diethylamino)but-2-yn-1-ol);bis(1-(diethylamino)-4,6-dimethylhept-2-yn-4-ol);bis(5-(diethylamino)-2-methylpent-3-yn-2-ol);4-(2-methylbut-3-yn-2-ylamino)butane-1,3-diol

C97H179N11O10 — CID 157049927

IUPAC1,3-bis[ethyl(prop-2-ynyl)amino]propan-2-ol;1,3-bis(2-methylbut-3-yn-2-ylamino)propan-2-ol;bis(4-(diethylamino)but-2-yn-1-ol);bis(1-(diethylamino)-4,6-dimethylhept-2-yn-4-ol);bis(5-(diethylamino)-2-methylpent-3-yn-2-ol);4-(2-methylbut-3-yn-2-ylamino)butane-1,3-diol
SMILESC#CC(C)(C)NCC(O)CCO.C#CC(C)(C)NCC(O)CNC(C)(C)C#C.C#CCN(CC)CC(O)CN(CC)CC#C.CCN(CC)CC#CC(C)(C)O.CCN(CC)CC#CC(C)(C)O.CCN(CC)CC#CC(C)(O)CC(C)C.CCN(CC)CC#CC(C)(O)CC(C)C.CCN(CC)CC#CCO.CCN(CC)CC#CCO
InChIInChI=1S/2C13H22N2O.2C13H25NO.2C10H19NO.C9H17NO2.2C8H15NO/c1-7-12(3,4)14-9-11(16)10-15-13(5,6)8-2;1-5-9-14(7-3)11-13(16)12-15(8-4)10-6-2;2*1-6-14(7-2)10-8-9-13(5,15)11-12(3)4;2*1-5-11(6-2)9-7-8-10(3,4)12;1-4-9(2,3)10-7-8(12)5-6-11;2*1-3-9(4-2)7-5-6-8-10/h1-2,11,14-16H,9-10H2,3-6H3;1-2,13,16H,7-12H2,3-4H3;2*12,15H,6-7,10-11H2,1-5H3;2*12H,5-6,9H2,1-4H3;1,8,10-12H,5-7H2,2-3H3;2*10H,3-4,7-8H2,1-2H3
InChIKeyAABPEIUWURISDV-UHFFFAOYSA-N
MW1659.57 g/mol
LogP7.45
Rot. Bonds41

About 1,3-bis[ethyl(prop-2-ynyl)amino]propan-2-ol;1,3-bis(2-methylbut-3-yn-2-ylamino)propan-2-ol;bis(4-(diethylamino)but-2-yn-1-ol);bis(1-(diethylamino)-4,6-dimethylhept-2-yn-4-ol);bis(5-(diethylamino)-2-methylpent-3-yn-2-ol);4-(2-methylbut-3-yn-2-ylamino)butane-1,3-diol

1,3-bis[ethyl(prop-2-ynyl)amino]propan-2-ol;1,3-bis(2-methylbut-3-yn-2-ylamino)propan-2-ol;bis(4-(diethylamino)but-2-yn-1-ol);bis(1-(diethylamino)-4,6-dimethylhept-2-yn-4-ol);bis(5-(diethylamino)-2-methylpent-3-yn-2-ol);4-(2-methylbut-3-yn-2-ylamino)butane-1,3-diol (PubChem CID 157049927) has the molecular formula C97H179N11O10 and a molecular weight of 1659.57 g/mol. Its IUPAC name is 1,3-bis[ethyl(prop-2-ynyl)amino]propan-2-ol;1,3-bis(2-methylbut-3-yn-2-ylamino)propan-2-ol;bis(4-(diethylamino)but-2-yn-1-ol);bis(1-(diethylamino)-4,6-dimethylhept-2-yn-4-ol);bis(5-(diethylamino)-2-methylpent-3-yn-2-ol);4-(2-methylbut-3-yn-2-ylamino)butane-1,3-diol.

Molecular Properties

Compound Name1,3-bis[ethyl(prop-2-ynyl)amino]propan-2-ol;1,3-bis(2-methylbut-3-yn-2-ylamino)propan-2-ol;bis(4-(diethylamino)but-2-yn-1-ol);bis(1-(diethylamino)-4,6-dimethylhept-2-yn-4-ol);bis(5-(diethylamino)-2-methylpent-3-yn-2-ol);4-(2-methylbut-3-yn-2-ylamino)butane-1,3-diol
PubChem CID157049927
Molecular FormulaC97H179N11O10
Molecular Weight1659.57 g/mol
Exact Mass1658.38
IUPAC Name1,3-bis[ethyl(prop-2-ynyl)amino]propan-2-ol;1,3-bis(2-methylbut-3-yn-2-ylamino)propan-2-ol;bis(4-(diethylamino)but-2-yn-1-ol);bis(1-(diethylamino)-4,6-dimethylhept-2-yn-4-ol);bis(5-(diethylamino)-2-methylpent-3-yn-2-ol);4-(2-methylbut-3-yn-2-ylamino)butane-1,3-diol
SMILESC#CC(C)(C)NCC(O)CCO.C#CC(C)(C)NCC(O)CNC(C)(C)C#C.C#CCN(CC)CC(O)CN(CC)CC#C.CCN(CC)CC#CC(C)(C)O.CCN(CC)CC#CC(C)(C)O.CCN(CC)CC#CC(C)(O)CC(C)C.CCN(CC)CC#CC(C)(O)CC(C)C.CCN(CC)CC#CCO.CCN(CC)CC#CCO
InChIInChI=1S/2C13H22N2O.2C13H25NO.2C10H19NO.C9H17NO2.2C8H15NO/c1-7-12(3,4)14-9-11(16)10-15-13(5,6)8-2;1-5-9-14(7-3)11-13(16)12-15(8-4)10-6-2;2*1-6-14(7-2)10-8-9-13(5,15)11-12(3)4;2*1-5-11(6-2)9-7-8-10(3,4)12;1-4-9(2,3)10-7-8(12)5-6-11;2*1-3-9(4-2)7-5-6-8-10/h1-2,11,14-16H,9-10H2,3-6H3;1-2,13,16H,7-12H2,3-4H3;2*12,15H,6-7,10-11H2,1-5H3;2*12H,5-6,9H2,1-4H3;1,8,10-12H,5-7H2,2-3H3;2*10H,3-4,7-8H2,1-2H3
InChIKeyAABPEIUWURISDV-UHFFFAOYSA-N
XLogP7.45
TPSA264.31 Ų
H-Bond Donors13
H-Bond Acceptors21
Rotatable Bonds41
Heavy Atoms118
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001659.57
LogP ≤ 57.45
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1,3-bis[ethyl(prop-2-ynyl)amino]propan-2-ol;1,3-bis(2-methylbut-3-yn-2-ylamino)propan-2-ol;bis(4-(diethylamino)but-2-yn-1-ol);bis(1-(diethylamino)-4,6-dimethylhept-2-yn-4-ol);bis(5-(diethylamino)-2-methylpent-3-yn-2-ol);4-(2-methylbut-3-yn-2-ylamino)butane-1,3-diol with MolForge

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Related Compounds

1,3-bis[ethyl(prop-2-ynyl)amino]propan-2-ol
CID 139342756
acetylene;2,4,7,9-tetramethyldec-5-yne-4,7-diol
CID 159479828
(4R)-4-methylhex-2-yne-1,4-diol
CID 98399513
1-[[3-(diethylamino)-2-hydroxypropyl]amino]-2,4-dimethylpentan-2-ol
CID 66173067
ethynol;2,4,7,9-tetramethyldec-5-yne-4,7-diol
CID 88790706
2-methyl-5-(3-methylpent-1-yn-3-yloxy)pent-3-yn-2-ol
CID 12813395
(4S)-1-(diethylamino)-4-methyloct-7-en-2-yn-4-ol
CID 2054254
2-methyl-5-(prop-2-ynoxymethoxy)pent-3-yn-2-ol
CID 4670630
7,7,9-trimethyldecane-1,3-diol
CID 57089322
2-[[3-(diethylamino)-2-hydroxypropyl]amino]-2-ethylbutan-1-ol
CID 62517803
N-(2,2-dimethoxyethyl)-2-methylbut-3-yn-2-amine
CID 63998290
2-methyl-5-prop-2-ynoxypent-3-yn-2-ol
CID 71370387

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[ethyl(prop-2-ynyl)amino]propan-2-ol;1,3-bis(2-methylbut-3-yn-2-ylamino)propan-2-ol;bis(4-(diethylamino)but-2-yn-1-ol);bis(1-(diethylamino)-4,6-dimethylhept-2-yn-4-ol);bis(5-(diethylamino)-2-methylpent-3-yn-2-ol);4-(2-methylbut-3-yn-2-ylamino)butane-1,3-diol?
The IUPAC name of 1,3-bis[ethyl(prop-2-ynyl)amino]propan-2-ol;1,3-bis(2-methylbut-3-yn-2-ylamino)propan-2-ol;bis(4-(diethylamino)but-2-yn-1-ol);bis(1-(diethylamino)-4,6-dimethylhept-2-yn-4-ol);bis(5-(diethylamino)-2-methylpent-3-yn-2-ol);4-(2-methylbut-3-yn-2-ylamino)butane-1,3-diol (CID 157049927) is 1,3-bis[ethyl(prop-2-ynyl)amino]propan-2-ol;1,3-bis(2-methylbut-3-yn-2-ylamino)propan-2-ol;bis(4-(diethylamino)but-2-yn-1-ol);bis(1-(diethylamino)-4,6-dimethylhept-2-yn-4-ol);bis(5-(diethylamino)-2-methylpent-3-yn-2-ol);4-(2-methylbut-3-yn-2-ylamino)butane-1,3-diol.
What is the SMILES notation for 1,3-bis[ethyl(prop-2-ynyl)amino]propan-2-ol;1,3-bis(2-methylbut-3-yn-2-ylamino)propan-2-ol;bis(4-(diethylamino)but-2-yn-1-ol);bis(1-(diethylamino)-4,6-dimethylhept-2-yn-4-ol);bis(5-(diethylamino)-2-methylpent-3-yn-2-ol);4-(2-methylbut-3-yn-2-ylamino)butane-1,3-diol?
The canonical SMILES for 1,3-bis[ethyl(prop-2-ynyl)amino]propan-2-ol;1,3-bis(2-methylbut-3-yn-2-ylamino)propan-2-ol;bis(4-(diethylamino)but-2-yn-1-ol);bis(1-(diethylamino)-4,6-dimethylhept-2-yn-4-ol);bis(5-(diethylamino)-2-methylpent-3-yn-2-ol);4-(2-methylbut-3-yn-2-ylamino)butane-1,3-diol is C#CC(C)(C)NCC(O)CCO.C#CC(C)(C)NCC(O)CNC(C)(C)C#C.C#CCN(CC)CC(O)CN(CC)CC#C.CCN(CC)CC#CC(C)(C)O.CCN(CC)CC#CC(C)(C)O.CCN(CC)CC#CC(C)(O)CC(C)C.CCN(CC)CC#CC(C)(O)CC(C)C.CCN(CC)CC#CCO.CCN(CC)CC#CCO.
What is the InChIKey of 1,3-bis[ethyl(prop-2-ynyl)amino]propan-2-ol;1,3-bis(2-methylbut-3-yn-2-ylamino)propan-2-ol;bis(4-(diethylamino)but-2-yn-1-ol);bis(1-(diethylamino)-4,6-dimethylhept-2-yn-4-ol);bis(5-(diethylamino)-2-methylpent-3-yn-2-ol);4-(2-methylbut-3-yn-2-ylamino)butane-1,3-diol?
The InChIKey is AABPEIUWURISDV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H22N2O.2C13H25NO.2C10H19NO.C9H17NO2.2C8H15NO/c1-7-12(3,4)14-9-11(16)10-15-13(5,6)8-2;1-5-9-14(7-3)11-13(16)12-15(8-4)10-6-2;2*1-6-14(7-2)10-8-9-13(5,15)11-12(3)4;2*1-5-11(6-2)9-7-8-10(3,4)12;1-4-9(2,3)10-7-8(12)5-6-11;2*1-3-9(4-2)7-5-6-8-10/h1-2,11,14-16H,9-10H2,3-6H3;1-2,13,16H,7-12H2,3-4H3;2*12,15H,6-7,10-11H2,1-5H3;2*12H,5-6,9H2,1-4H3;1,8,10-12H,5-7H2,2-3H3;2*10H,3-4,7-8H2,1-2H3.
What are the key properties of 1,3-bis[ethyl(prop-2-ynyl)amino]propan-2-ol;1,3-bis(2-methylbut-3-yn-2-ylamino)propan-2-ol;bis(4-(diethylamino)but-2-yn-1-ol);bis(1-(diethylamino)-4,6-dimethylhept-2-yn-4-ol);bis(5-(diethylamino)-2-methylpent-3-yn-2-ol);4-(2-methylbut-3-yn-2-ylamino)butane-1,3-diol?
1,3-bis[ethyl(prop-2-ynyl)amino]propan-2-ol;1,3-bis(2-methylbut-3-yn-2-ylamino)propan-2-ol;bis(4-(diethylamino)but-2-yn-1-ol);bis(1-(diethylamino)-4,6-dimethylhept-2-yn-4-ol);bis(5-(diethylamino)-2-methylpent-3-yn-2-ol);4-(2-methylbut-3-yn-2-ylamino)butane-1,3-diol has a molecular weight of 1659.57 g/mol, XLogP of 7.45, 41 rotatable bonds, 13 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[ethyl(prop-2-ynyl)amino]propan-2-ol;1,3-bis(2-methylbut-3-yn-2-ylamino)propan-2-ol;bis(4-(diethylamino)but-2-yn-1-ol);bis(1-(diethylamino)-4,6-dimethylhept-2-yn-4-ol);bis(5-(diethylamino)-2-methylpent-3-yn-2-ol);4-(2-methylbut-3-yn-2-ylamino)butane-1,3-diol is sourced from PubChem (CID 157049927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).