N'-[2-(1-aminopropyl)phenyl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine

C17H31N3 — CID 115995090

IUPACN'-[2-(1-aminopropyl)phenyl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine
SMILESCCC(N)c1ccccc1N(CCN(C)C)CC(C)C
InChIInChI=1S/C17H31N3/c1-6-16(18)15-9-7-8-10-17(15)20(13-14(2)3)12-11-19(4)5/h7-10,14,16H,6,11-13,18H2,1-5H3
InChIKeyBZJAGLOBMJANRW-UHFFFAOYSA-N
MW277.46 g/mol
LogP3.12
Rot. Bonds8

About N'-[2-(1-aminopropyl)phenyl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine

N'-[2-(1-aminopropyl)phenyl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine (PubChem CID 115995090) has the molecular formula C17H31N3 and a molecular weight of 277.46 g/mol. Its IUPAC name is N'-[2-(1-aminopropyl)phenyl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[2-(1-aminopropyl)phenyl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine
PubChem CID115995090
Molecular FormulaC17H31N3
Molecular Weight277.46 g/mol
Exact Mass277.25
IUPAC NameN'-[2-(1-aminopropyl)phenyl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine
SMILESCCC(N)c1ccccc1N(CCN(C)C)CC(C)C
InChIInChI=1S/C17H31N3/c1-6-16(18)15-9-7-8-10-17(15)20(13-14(2)3)12-11-19(4)5/h7-10,14,16H,6,11-13,18H2,1-5H3
InChIKeyBZJAGLOBMJANRW-UHFFFAOYSA-N
XLogP3.12
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.46
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(1-aminopropyl)phenyl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine?
The IUPAC name of N'-[2-(1-aminopropyl)phenyl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine (CID 115995090) is N'-[2-(1-aminopropyl)phenyl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine.
What is the SMILES notation for N'-[2-(1-aminopropyl)phenyl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine?
The canonical SMILES for N'-[2-(1-aminopropyl)phenyl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine is CCC(N)c1ccccc1N(CCN(C)C)CC(C)C.
What is the InChIKey of N'-[2-(1-aminopropyl)phenyl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine?
The InChIKey is BZJAGLOBMJANRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3/c1-6-16(18)15-9-7-8-10-17(15)20(13-14(2)3)12-11-19(4)5/h7-10,14,16H,6,11-13,18H2,1-5H3.
What are the key properties of N'-[2-(1-aminopropyl)phenyl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine?
N'-[2-(1-aminopropyl)phenyl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine has a molecular weight of 277.46 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(1-aminopropyl)phenyl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine is sourced from PubChem (CID 115995090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).