1-[2-aminoethyl(propyl)amino]-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutan-1-ol

C12H29N3O3 — CID 123219191

IUPAC1-[2-aminoethyl(propyl)amino]-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutan-1-ol
SMILESCCCN(CCN)C(O)C(NC(O)OC)C(C)C
InChIInChI=1S/C12H29N3O3/c1-5-7-15(8-6-13)11(16)10(9(2)3)14-12(17)18-4/h9-12,14,16-17H,5-8,13H2,1-4H3
InChIKeyRQRJNVUODCSBNY-UHFFFAOYSA-N
MW263.38 g/mol
LogP-0.49
Rot. Bonds10

About 1-[2-aminoethyl(propyl)amino]-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutan-1-ol

1-[2-aminoethyl(propyl)amino]-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutan-1-ol (PubChem CID 123219191) has the molecular formula C12H29N3O3 and a molecular weight of 263.38 g/mol. Its IUPAC name is 1-[2-aminoethyl(propyl)amino]-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name1-[2-aminoethyl(propyl)amino]-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutan-1-ol
PubChem CID123219191
Molecular FormulaC12H29N3O3
Molecular Weight263.38 g/mol
Exact Mass263.22
IUPAC Name1-[2-aminoethyl(propyl)amino]-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutan-1-ol
SMILESCCCN(CCN)C(O)C(NC(O)OC)C(C)C
InChIInChI=1S/C12H29N3O3/c1-5-7-15(8-6-13)11(16)10(9(2)3)14-12(17)18-4/h9-12,14,16-17H,5-8,13H2,1-4H3
InChIKeyRQRJNVUODCSBNY-UHFFFAOYSA-N
XLogP-0.49
TPSA90.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 5-0.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(2-{[(1S)-2-hydroxy-1-(methylethyl)ethyl]amino}ethyl)amino]-3-methylbutan-1-ol
CID 486264
2-(2-(1-Hydroxymethyl-2-methyl-propylamino)-ethylamino)-3-methyl-butan-1-OL
CID 469991
1-(3-Fluoropyrrolidin-1-yl)-2-[[hydroxy(methoxy)methyl]amino]-3-methylpentan-1-ol
CID 123492064
(3S,6S)-3,6-Diisopropylpiperazine-2,5-diol
CID 56777361
(2R)-2-[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]ethylamino]-3-methylbutan-1-ol
CID 60037214
(2S)-1-[(2S)-2-aminopyrrolidin-1-yl]-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutan-1-ol
CID 66837370
(2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methyl-1-[(2R)-2-methylpyrrolidin-1-yl]butan-1-ol
CID 66837371
(2R)-2-amino-1-[[(2S)-3-hydroxybutan-2-yl]amino]-3-methylbutan-1-ol
CID 89037903
(2S)-2-(1-hydroxybutylamino)-3-methylbutane-1,1-diol
CID 89065686
(2S)-1-amino-2-(1-hydroxybutylamino)-3-methylbutan-1-ol
CID 89065715
2-[[(2R)-2-amino-1-hydroxy-3-methylbutyl]amino]butane-1,3-diol
CID 89072563
2-[(2-Amino-1-hydroxy-3-methylbutyl)amino]butane-1,3-diol
CID 89072584

Frequently Asked Questions

What is the IUPAC name of 1-[2-aminoethyl(propyl)amino]-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutan-1-ol?
The IUPAC name of 1-[2-aminoethyl(propyl)amino]-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutan-1-ol (CID 123219191) is 1-[2-aminoethyl(propyl)amino]-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutan-1-ol.
What is the SMILES notation for 1-[2-aminoethyl(propyl)amino]-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutan-1-ol?
The canonical SMILES for 1-[2-aminoethyl(propyl)amino]-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutan-1-ol is CCCN(CCN)C(O)C(NC(O)OC)C(C)C.
What is the InChIKey of 1-[2-aminoethyl(propyl)amino]-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutan-1-ol?
The InChIKey is RQRJNVUODCSBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H29N3O3/c1-5-7-15(8-6-13)11(16)10(9(2)3)14-12(17)18-4/h9-12,14,16-17H,5-8,13H2,1-4H3.
What are the key properties of 1-[2-aminoethyl(propyl)amino]-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutan-1-ol?
1-[2-aminoethyl(propyl)amino]-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutan-1-ol has a molecular weight of 263.38 g/mol, XLogP of -0.49, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-aminoethyl(propyl)amino]-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutan-1-ol is sourced from PubChem (CID 123219191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).