3-N-ethyl-3-N-(2-methylbutyl)-4-N-propylheptane-3,4-diamine

C17H38N2 — CID 79476940

IUPAC3-N-ethyl-3-N-(2-methylbutyl)-4-N-propylheptane-3,4-diamine
SMILESCCCNC(CCC)C(CC)N(CC)CC(C)CC
InChIInChI=1S/C17H38N2/c1-7-12-16(18-13-8-2)17(10-4)19(11-5)14-15(6)9-3/h15-18H,7-14H2,1-6H3
InChIKeyQARQHHGKBRJBLT-UHFFFAOYSA-N
MW270.50 g/mol
LogP4.30
Rot. Bonds12

About 3-N-ethyl-3-N-(2-methylbutyl)-4-N-propylheptane-3,4-diamine

3-N-ethyl-3-N-(2-methylbutyl)-4-N-propylheptane-3,4-diamine (PubChem CID 79476940) has the molecular formula C17H38N2 and a molecular weight of 270.50 g/mol. Its IUPAC name is 3-N-ethyl-3-N-(2-methylbutyl)-4-N-propylheptane-3,4-diamine.

Molecular Properties

Compound Name3-N-ethyl-3-N-(2-methylbutyl)-4-N-propylheptane-3,4-diamine
PubChem CID79476940
Molecular FormulaC17H38N2
Molecular Weight270.50 g/mol
Exact Mass270.30
IUPAC Name3-N-ethyl-3-N-(2-methylbutyl)-4-N-propylheptane-3,4-diamine
SMILESCCCNC(CCC)C(CC)N(CC)CC(C)CC
InChIInChI=1S/C17H38N2/c1-7-12-16(18-13-8-2)17(10-4)19(11-5)14-15(6)9-3/h15-18H,7-14H2,1-6H3
InChIKeyQARQHHGKBRJBLT-UHFFFAOYSA-N
XLogP4.30
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.50
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-N-dodecylbutane-1,2,4-triamine
CID 10588206
Propoctamine
CID 107147
1,2-Ethanediamine, N,N'-bis(1,3-dimethylbutyl)-
CID 469907
1-N-dodecylpentane-1,2,5-triamine
CID 10108024
1-N-tetradecylhexane-1,2,6-triamine
CID 10520292
1-N-dodecylhexane-1,2,6-triamine
CID 10637910
1-N-hexadecylhexane-1,2,6-triamine
CID 10665912
4-cyclohexylbutyl-[(1R)-2-methyl-1-[[[(1S)-1-(methylaminomethyl)pentyl]amino]methyl]propyl]amine
CID 24793490
(R)-N2-(cycloheptylmethyl)-N1-((R)-1-(methylamino)pentan-2-yl)pentane-1,2-diamine
CID 45482174
(R)-N1-methyl-N2-((R)-2-((4-methylcyclohexyl)methylamino)pentyl)pentane-1,2-diamine
CID 45482187
(R)-N2-(2-cyclopentylethyl)-N1-((R)-1-(methylamino)pentan-2-yl)pentane-1,2-diamine
CID 45482209
N1,N1-diethylhexadecane-1,2-diamine
CID 10403265

Frequently Asked Questions

What is the IUPAC name of 3-N-ethyl-3-N-(2-methylbutyl)-4-N-propylheptane-3,4-diamine?
The IUPAC name of 3-N-ethyl-3-N-(2-methylbutyl)-4-N-propylheptane-3,4-diamine (CID 79476940) is 3-N-ethyl-3-N-(2-methylbutyl)-4-N-propylheptane-3,4-diamine.
What is the SMILES notation for 3-N-ethyl-3-N-(2-methylbutyl)-4-N-propylheptane-3,4-diamine?
The canonical SMILES for 3-N-ethyl-3-N-(2-methylbutyl)-4-N-propylheptane-3,4-diamine is CCCNC(CCC)C(CC)N(CC)CC(C)CC.
What is the InChIKey of 3-N-ethyl-3-N-(2-methylbutyl)-4-N-propylheptane-3,4-diamine?
The InChIKey is QARQHHGKBRJBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H38N2/c1-7-12-16(18-13-8-2)17(10-4)19(11-5)14-15(6)9-3/h15-18H,7-14H2,1-6H3.
What are the key properties of 3-N-ethyl-3-N-(2-methylbutyl)-4-N-propylheptane-3,4-diamine?
3-N-ethyl-3-N-(2-methylbutyl)-4-N-propylheptane-3,4-diamine has a molecular weight of 270.50 g/mol, XLogP of 4.30, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-ethyl-3-N-(2-methylbutyl)-4-N-propylheptane-3,4-diamine is sourced from PubChem (CID 79476940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).