N'-[2-(dimethylamino)ethyl]-N-heptan-2-yl-N'-(2-methylpropyl)ethane-1,2-diamine

C17H39N3 — CID 62555157

IUPACN'-[2-(dimethylamino)ethyl]-N-heptan-2-yl-N'-(2-methylpropyl)ethane-1,2-diamine
SMILESCCCCCC(C)NCCN(CCN(C)C)CC(C)C
InChIInChI=1S/C17H39N3/c1-7-8-9-10-17(4)18-11-12-20(15-16(2)3)14-13-19(5)6/h16-18H,7-15H2,1-6H3
InChIKeyXVCRYKREXGPELI-UHFFFAOYSA-N
MW285.52 g/mol
LogP3.06
Rot. Bonds13

About N'-[2-(dimethylamino)ethyl]-N-heptan-2-yl-N'-(2-methylpropyl)ethane-1,2-diamine

N'-[2-(dimethylamino)ethyl]-N-heptan-2-yl-N'-(2-methylpropyl)ethane-1,2-diamine (PubChem CID 62555157) has the molecular formula C17H39N3 and a molecular weight of 285.52 g/mol. Its IUPAC name is N'-[2-(dimethylamino)ethyl]-N-heptan-2-yl-N'-(2-methylpropyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[2-(dimethylamino)ethyl]-N-heptan-2-yl-N'-(2-methylpropyl)ethane-1,2-diamine
PubChem CID62555157
Molecular FormulaC17H39N3
Molecular Weight285.52 g/mol
Exact Mass285.31
IUPAC NameN'-[2-(dimethylamino)ethyl]-N-heptan-2-yl-N'-(2-methylpropyl)ethane-1,2-diamine
SMILESCCCCCC(C)NCCN(CCN(C)C)CC(C)C
InChIInChI=1S/C17H39N3/c1-7-8-9-10-17(4)18-11-12-20(15-16(2)3)14-13-19(5)6/h16-18H,7-15H2,1-6H3
InChIKeyXVCRYKREXGPELI-UHFFFAOYSA-N
XLogP3.06
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.52
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N',N'-dimethyl-N-nonan-2-ylethane-1,2-diamine
CID 23468012
N-heptan-2-yl-N'-methyl-N'-(2-methylpropyl)ethane-1,2-diamine
CID 62560190
N-heptan-2-yl-N',N'-dimethylpropane-1,3-diamine
CID 43201514
N-heptadecan-2-yl-N',N'-dimethylpropane-1,3-diamine
CID 166889423
N'-[2-(dimethylamino)ethyl]-N'-(2-methylpropyl)-N-pentan-3-ylethane-1,2-diamine
CID 55089675
N'-ethyl-N,N-dimethyl-N'-[2-(5-methylhexan-2-ylamino)ethyl]propane-1,3-diamine
CID 102997759
N-nonan-2-yl-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 43129707
N-(5-methylhexan-2-yl)-N',N'-dipropylethane-1,2-diamine
CID 62574843
1-N,1-N-bis(3-methylbutyl)-5-N-propylhexane-1,5-diamine
CID 107869580
N-propylnonan-2-amine
CID 43129664
N-octan-2-ylnonan-1-amine
CID 63491715
N-heptan-2-ylheptan-1-amine
CID 43572726

Frequently Asked Questions

What is the IUPAC name of N'-[2-(dimethylamino)ethyl]-N-heptan-2-yl-N'-(2-methylpropyl)ethane-1,2-diamine?
The IUPAC name of N'-[2-(dimethylamino)ethyl]-N-heptan-2-yl-N'-(2-methylpropyl)ethane-1,2-diamine (CID 62555157) is N'-[2-(dimethylamino)ethyl]-N-heptan-2-yl-N'-(2-methylpropyl)ethane-1,2-diamine.
What is the SMILES notation for N'-[2-(dimethylamino)ethyl]-N-heptan-2-yl-N'-(2-methylpropyl)ethane-1,2-diamine?
The canonical SMILES for N'-[2-(dimethylamino)ethyl]-N-heptan-2-yl-N'-(2-methylpropyl)ethane-1,2-diamine is CCCCCC(C)NCCN(CCN(C)C)CC(C)C.
What is the InChIKey of N'-[2-(dimethylamino)ethyl]-N-heptan-2-yl-N'-(2-methylpropyl)ethane-1,2-diamine?
The InChIKey is XVCRYKREXGPELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H39N3/c1-7-8-9-10-17(4)18-11-12-20(15-16(2)3)14-13-19(5)6/h16-18H,7-15H2,1-6H3.
What are the key properties of N'-[2-(dimethylamino)ethyl]-N-heptan-2-yl-N'-(2-methylpropyl)ethane-1,2-diamine?
N'-[2-(dimethylamino)ethyl]-N-heptan-2-yl-N'-(2-methylpropyl)ethane-1,2-diamine has a molecular weight of 285.52 g/mol, XLogP of 3.06, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(dimethylamino)ethyl]-N-heptan-2-yl-N'-(2-methylpropyl)ethane-1,2-diamine is sourced from PubChem (CID 62555157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).