1-N-[3-(diethylaminomethyl)phenyl]-4-methylpentane-1,2-diamine

C17H31N3 — CID 83962592

IUPAC1-N-[3-(diethylaminomethyl)phenyl]-4-methylpentane-1,2-diamine
SMILESCCN(CC)Cc1cccc(NCC(N)CC(C)C)c1
InChIInChI=1S/C17H31N3/c1-5-20(6-2)13-15-8-7-9-17(11-15)19-12-16(18)10-14(3)4/h7-9,11,14,16,19H,5-6,10,12-13,18H2,1-4H3
InChIKeyNHFSTIWAKSKMME-UHFFFAOYSA-N
MW277.46 g/mol
LogP3.31
Rot. Bonds9

About 1-N-[3-(diethylaminomethyl)phenyl]-4-methylpentane-1,2-diamine

1-N-[3-(diethylaminomethyl)phenyl]-4-methylpentane-1,2-diamine (PubChem CID 83962592) has the molecular formula C17H31N3 and a molecular weight of 277.46 g/mol. Its IUPAC name is 1-N-[3-(diethylaminomethyl)phenyl]-4-methylpentane-1,2-diamine.

Molecular Properties

Compound Name1-N-[3-(diethylaminomethyl)phenyl]-4-methylpentane-1,2-diamine
PubChem CID83962592
Molecular FormulaC17H31N3
Molecular Weight277.46 g/mol
Exact Mass277.25
IUPAC Name1-N-[3-(diethylaminomethyl)phenyl]-4-methylpentane-1,2-diamine
SMILESCCN(CC)Cc1cccc(NCC(N)CC(C)C)c1
InChIInChI=1S/C17H31N3/c1-5-20(6-2)13-15-8-7-9-17(11-15)19-12-16(18)10-14(3)4/h7-9,11,14,16,19H,5-6,10,12-13,18H2,1-4H3
InChIKeyNHFSTIWAKSKMME-UHFFFAOYSA-N
XLogP3.31
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.46
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-1-N-(3-methylphenyl)pentane-1,2-diamine
CID 83945325
(2S)-2-amino-N-[3-(diethylaminomethyl)phenyl]-3,3-dimethylbutanamide
CID 61177892
N-[(4-chlorophenyl)methyl]-3-(diethylaminomethyl)aniline
CID 43435845
3-(diethylaminomethyl)-N-[(3-fluorophenyl)methyl]aniline
CID 43727006
5-amino-N-[3-(diethylaminomethyl)phenyl]hexanamide
CID 82851014
3-(diethylaminomethyl)-N-(3-propan-2-ylcyclobutyl)aniline
CID 103561413
3-(diethylaminomethyl)-N-[(1-methylpyrrol-3-yl)methyl]aniline
CID 66398542
2-amino-N-[3-(diethylaminomethyl)phenyl]-2-phenylpropanamide
CID 120595517
N-[(5-bromothiophen-3-yl)methyl]-3-(diethylaminomethyl)aniline
CID 43727058
N'-[3-[(dimethylamino)methyl]phenyl]-2-propan-2-ylpropane-1,3-diamine
CID 107441519
2-[[3-(diethylaminomethyl)phenyl]methyl]-1-(2-methylpropyl)guanidine
CID 111051054
3-[[ethyl(2-methylpropyl)amino]methyl]aniline
CID 43273295

Frequently Asked Questions

What is the IUPAC name of 1-N-[3-(diethylaminomethyl)phenyl]-4-methylpentane-1,2-diamine?
The IUPAC name of 1-N-[3-(diethylaminomethyl)phenyl]-4-methylpentane-1,2-diamine (CID 83962592) is 1-N-[3-(diethylaminomethyl)phenyl]-4-methylpentane-1,2-diamine.
What is the SMILES notation for 1-N-[3-(diethylaminomethyl)phenyl]-4-methylpentane-1,2-diamine?
The canonical SMILES for 1-N-[3-(diethylaminomethyl)phenyl]-4-methylpentane-1,2-diamine is CCN(CC)Cc1cccc(NCC(N)CC(C)C)c1.
What is the InChIKey of 1-N-[3-(diethylaminomethyl)phenyl]-4-methylpentane-1,2-diamine?
The InChIKey is NHFSTIWAKSKMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3/c1-5-20(6-2)13-15-8-7-9-17(11-15)19-12-16(18)10-14(3)4/h7-9,11,14,16,19H,5-6,10,12-13,18H2,1-4H3.
What are the key properties of 1-N-[3-(diethylaminomethyl)phenyl]-4-methylpentane-1,2-diamine?
1-N-[3-(diethylaminomethyl)phenyl]-4-methylpentane-1,2-diamine has a molecular weight of 277.46 g/mol, XLogP of 3.31, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[3-(diethylaminomethyl)phenyl]-4-methylpentane-1,2-diamine is sourced from PubChem (CID 83962592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).