(3S)-4-methyl-1-N-phenylpentane-1,3-diamine

C12H20N2 — CID 71530639

IUPAC(3S)-4-methyl-1-N-phenylpentane-1,3-diamine
SMILESCC(C)[C@@H](N)CCNc1ccccc1
InChIInChI=1S/C12H20N2/c1-10(2)12(13)8-9-14-11-6-4-3-5-7-11/h3-7,10,12,14H,8-9,13H2,1-2H3/t12-/m0/s1
InChIKeyQBSRPWQHFDWGHW-LBPRGKRZSA-N
MW192.31 g/mol
LogP2.47
Rot. Bonds5

About (3S)-4-methyl-1-N-phenylpentane-1,3-diamine

(3S)-4-methyl-1-N-phenylpentane-1,3-diamine (PubChem CID 71530639) has the molecular formula C12H20N2 and a molecular weight of 192.31 g/mol. Its IUPAC name is (3S)-4-methyl-1-N-phenylpentane-1,3-diamine.

Molecular Properties

Compound Name(3S)-4-methyl-1-N-phenylpentane-1,3-diamine
PubChem CID71530639
Molecular FormulaC12H20N2
Molecular Weight192.31 g/mol
Exact Mass192.16
IUPAC Name(3S)-4-methyl-1-N-phenylpentane-1,3-diamine
SMILESCC(C)[C@@H](N)CCNc1ccccc1
InChIInChI=1S/C12H20N2/c1-10(2)12(13)8-9-14-11-6-4-3-5-7-11/h3-7,10,12,14H,8-9,13H2,1-2H3/t12-/m0/s1
InChIKeyQBSRPWQHFDWGHW-LBPRGKRZSA-N
XLogP2.47
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.31
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3,4-dimethylpentyl)aniline
CID 89346874
(2R)-3-methyl-1-N-phenylbutane-1,2-diamine
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(3S,5R)-3-amino-7-anilino-5-methylheptanoic acid
CID 68857725
(2S)-2-amino-3-methylbutanoic acid;N-propylaniline
CID 67669423
ethane;N'-phenylethane-1,2-diamine
CID 91048519
N-(18-methylnonadecyl)aniline;hydrochloride
CID 173012868
N-propylaniline
CID 12153
N-(3-methyl-4-trimethoxysilylbutyl)aniline
CID 21024234
disodium;N,N'-diphenylethane-1,2-diamine;hydride
CID 173210842
4-amino-N-(3-anilinopropyl)pentanamide
CID 120565112
2-anilinoethyl 2-methylpropanoate
CID 20975992
1-N-(4-fluorophenyl)-3-methylbutane-1,2-diamine
CID 83955072

Frequently Asked Questions

What is the IUPAC name of (3S)-4-methyl-1-N-phenylpentane-1,3-diamine?
The IUPAC name of (3S)-4-methyl-1-N-phenylpentane-1,3-diamine (CID 71530639) is (3S)-4-methyl-1-N-phenylpentane-1,3-diamine.
What is the SMILES notation for (3S)-4-methyl-1-N-phenylpentane-1,3-diamine?
The canonical SMILES for (3S)-4-methyl-1-N-phenylpentane-1,3-diamine is CC(C)[C@@H](N)CCNc1ccccc1.
What is the InChIKey of (3S)-4-methyl-1-N-phenylpentane-1,3-diamine?
The InChIKey is QBSRPWQHFDWGHW-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H20N2/c1-10(2)12(13)8-9-14-11-6-4-3-5-7-11/h3-7,10,12,14H,8-9,13H2,1-2H3/t12-/m0/s1.
What are the key properties of (3S)-4-methyl-1-N-phenylpentane-1,3-diamine?
(3S)-4-methyl-1-N-phenylpentane-1,3-diamine has a molecular weight of 192.31 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-methyl-1-N-phenylpentane-1,3-diamine is sourced from PubChem (CID 71530639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).