1-N,1-N,3-trimethyl-2-N-(3-phenylprop-2-ynyl)butane-1,2-diamine

C16H24N2 — CID 62340036

IUPAC1-N,1-N,3-trimethyl-2-N-(3-phenylprop-2-ynyl)butane-1,2-diamine
SMILESCC(C)C(CN(C)C)NCC#Cc1ccccc1
InChIInChI=1S/C16H24N2/c1-14(2)16(13-18(3)4)17-12-8-11-15-9-6-5-7-10-15/h5-7,9-10,14,16-17H,12-13H2,1-4H3
InChIKeyDZOZOOUASWBDOT-UHFFFAOYSA-N
MW244.38 g/mol
LogP2.21
Rot. Bonds5

About 1-N,1-N,3-trimethyl-2-N-(3-phenylprop-2-ynyl)butane-1,2-diamine

1-N,1-N,3-trimethyl-2-N-(3-phenylprop-2-ynyl)butane-1,2-diamine (PubChem CID 62340036) has the molecular formula C16H24N2 and a molecular weight of 244.38 g/mol. Its IUPAC name is 1-N,1-N,3-trimethyl-2-N-(3-phenylprop-2-ynyl)butane-1,2-diamine.

Molecular Properties

Compound Name1-N,1-N,3-trimethyl-2-N-(3-phenylprop-2-ynyl)butane-1,2-diamine
PubChem CID62340036
Molecular FormulaC16H24N2
Molecular Weight244.38 g/mol
Exact Mass244.19
IUPAC Name1-N,1-N,3-trimethyl-2-N-(3-phenylprop-2-ynyl)butane-1,2-diamine
SMILESCC(C)C(CN(C)C)NCC#Cc1ccccc1
InChIInChI=1S/C16H24N2/c1-14(2)16(13-18(3)4)17-12-8-11-15-9-6-5-7-10-15/h5-7,9-10,14,16-17H,12-13H2,1-4H3
InChIKeyDZOZOOUASWBDOT-UHFFFAOYSA-N
XLogP2.21
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-N,1-N-dimethyl-2-N-(3-phenylprop-2-ynyl)propane-1,2-diamine
CID 82939226
1-N,1-N,3-trimethyl-2-N-(2-phenylsulfanylethyl)butane-1,2-diamine
CID 79222093
2-[[[1-(dimethylamino)-3-methylbutan-2-yl]amino]methyl]benzonitrile
CID 54958837
1-N,1-N,3-trimethyl-2-N-(3-phenylpropyl)butane-1,2-diamine
CID 54953976
3-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-2-phenylpropanenitrile
CID 64538244
2-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]acetonitrile
CID 61480297
1-N,1-N,3-trimethyl-2-N-(3-phenylprop-2-enyl)butane-1,2-diamine
CID 76940438
1-N,1-N,3-trimethyl-2-N-(2-phenylprop-2-enyl)butane-1,2-diamine
CID 113288131
1-N,1-N,3-trimethyl-2-N-(1-phenylethyl)butane-1,2-diamine
CID 54954174
4-methylpent-1-ynylbenzene
CID 12861410
N-[1-(4-chlorophenyl)ethyl]-3-phenylprop-2-yn-1-amine
CID 62340706
N-[(1R)-1-(4-fluorophenyl)ethyl]-3-phenylprop-2-yn-1-amine
CID 81347915

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N,3-trimethyl-2-N-(3-phenylprop-2-ynyl)butane-1,2-diamine?
The IUPAC name of 1-N,1-N,3-trimethyl-2-N-(3-phenylprop-2-ynyl)butane-1,2-diamine (CID 62340036) is 1-N,1-N,3-trimethyl-2-N-(3-phenylprop-2-ynyl)butane-1,2-diamine.
What is the SMILES notation for 1-N,1-N,3-trimethyl-2-N-(3-phenylprop-2-ynyl)butane-1,2-diamine?
The canonical SMILES for 1-N,1-N,3-trimethyl-2-N-(3-phenylprop-2-ynyl)butane-1,2-diamine is CC(C)C(CN(C)C)NCC#Cc1ccccc1.
What is the InChIKey of 1-N,1-N,3-trimethyl-2-N-(3-phenylprop-2-ynyl)butane-1,2-diamine?
The InChIKey is DZOZOOUASWBDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2/c1-14(2)16(13-18(3)4)17-12-8-11-15-9-6-5-7-10-15/h5-7,9-10,14,16-17H,12-13H2,1-4H3.
What are the key properties of 1-N,1-N,3-trimethyl-2-N-(3-phenylprop-2-ynyl)butane-1,2-diamine?
1-N,1-N,3-trimethyl-2-N-(3-phenylprop-2-ynyl)butane-1,2-diamine has a molecular weight of 244.38 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N,3-trimethyl-2-N-(3-phenylprop-2-ynyl)butane-1,2-diamine is sourced from PubChem (CID 62340036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).