N'-(2-aminoethyl)-4,4-dimethylheptane-1,7-diamine

C11H27N3 — CID 57136754

IUPACN'-(2-aminoethyl)-4,4-dimethylheptane-1,7-diamine
SMILESCC(C)(CCCN)CCCNCCN
InChIInChI=1S/C11H27N3/c1-11(2,5-3-7-12)6-4-9-14-10-8-13/h14H,3-10,12-13H2,1-2H3
InChIKeyYMQZJQFSTDZEQT-UHFFFAOYSA-N
MW201.36 g/mol
LogP1.08
Rot. Bonds9

About N'-(2-aminoethyl)-4,4-dimethylheptane-1,7-diamine

N'-(2-aminoethyl)-4,4-dimethylheptane-1,7-diamine (PubChem CID 57136754) has the molecular formula C11H27N3 and a molecular weight of 201.36 g/mol. Its IUPAC name is N'-(2-aminoethyl)-4,4-dimethylheptane-1,7-diamine.

Molecular Properties

Compound NameN'-(2-aminoethyl)-4,4-dimethylheptane-1,7-diamine
PubChem CID57136754
Molecular FormulaC11H27N3
Molecular Weight201.36 g/mol
Exact Mass201.22
IUPAC NameN'-(2-aminoethyl)-4,4-dimethylheptane-1,7-diamine
SMILESCC(C)(CCCN)CCCNCCN
InChIInChI=1S/C11H27N3/c1-11(2,5-3-7-12)6-4-9-14-10-8-13/h14H,3-10,12-13H2,1-2H3
InChIKeyYMQZJQFSTDZEQT-UHFFFAOYSA-N
XLogP1.08
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.36
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,3-dimethyl-N'-(2,2,2-trifluoroethyl)hexane-1,6-diamine
CID 65296229
N'-(4,4,4-trifluorobutyl)ethane-1,2-diamine
CID 115513664
N'-(2-aminoethyl)-N-(3-aminopropyl)butane-1,4-diamine
CID 118361903
N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;N'-[2-(3-aminopropylamino)ethyl]propane-1,3-diamine
CID 23206687
N'-(4,4,4-trifluorobutyl)propane-1,3-diamine
CID 115513666
6-amino-3,3-dimethylhexan-1-ol
CID 134232147
N-(4,4-dimethylpentyl)-4,4-dimethylhexan-1-amine
CID 138739641
N'-[3-[3-[3-[3-[3-[3-(3-aminopropylamino)propylamino]propylamino]propylamino]propylamino]propylamino]propyl]propane-1,3-diamine
CID 22916506
N'-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]ethane-1,2-diamine;N'-[2-[2-(2-aminoethylamino)ethylamino]ethyl]ethane-1,2-diamine;N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;N'-(2-aminoethyl)ethane-1,2-diamine
CID 159410169
N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine
CID 5565
N'-(2-aminoethyl)propane-1,3-diamine;N'-(6-aminohexyl)hexane-1,6-diamine
CID 126572860
N-butyl-N'-(4,4-dimethylhexyl)ethane-1,2-diamine
CID 154936879

Frequently Asked Questions

What is the IUPAC name of N'-(2-aminoethyl)-4,4-dimethylheptane-1,7-diamine?
The IUPAC name of N'-(2-aminoethyl)-4,4-dimethylheptane-1,7-diamine (CID 57136754) is N'-(2-aminoethyl)-4,4-dimethylheptane-1,7-diamine.
What is the SMILES notation for N'-(2-aminoethyl)-4,4-dimethylheptane-1,7-diamine?
The canonical SMILES for N'-(2-aminoethyl)-4,4-dimethylheptane-1,7-diamine is CC(C)(CCCN)CCCNCCN.
What is the InChIKey of N'-(2-aminoethyl)-4,4-dimethylheptane-1,7-diamine?
The InChIKey is YMQZJQFSTDZEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H27N3/c1-11(2,5-3-7-12)6-4-9-14-10-8-13/h14H,3-10,12-13H2,1-2H3.
What are the key properties of N'-(2-aminoethyl)-4,4-dimethylheptane-1,7-diamine?
N'-(2-aminoethyl)-4,4-dimethylheptane-1,7-diamine has a molecular weight of 201.36 g/mol, XLogP of 1.08, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-aminoethyl)-4,4-dimethylheptane-1,7-diamine is sourced from PubChem (CID 57136754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).