(1S)-1-(3-methylphenyl)butane-1,4-diamine

C11H18N2 — CID 171229474

IUPAC(1S)-1-(3-methylphenyl)butane-1,4-diamine
SMILESCc1cccc([C@@H](N)CCCN)c1
InChIInChI=1S/C11H18N2/c1-9-4-2-5-10(8-9)11(13)6-3-7-12/h2,4-5,8,11H,3,6-7,12-13H2,1H3/t11-/m0/s1
InChIKeyDNRLXIOYKFCPCY-NSHDSACASA-N
MW178.28 g/mol
LogP1.73
Rot. Bonds4

About (1S)-1-(3-methylphenyl)butane-1,4-diamine

(1S)-1-(3-methylphenyl)butane-1,4-diamine (PubChem CID 171229474) has the molecular formula C11H18N2 and a molecular weight of 178.28 g/mol. Its IUPAC name is (1S)-1-(3-methylphenyl)butane-1,4-diamine.

Molecular Properties

Compound Name(1S)-1-(3-methylphenyl)butane-1,4-diamine
PubChem CID171229474
Molecular FormulaC11H18N2
Molecular Weight178.28 g/mol
Exact Mass178.15
IUPAC Name(1S)-1-(3-methylphenyl)butane-1,4-diamine
SMILESCc1cccc([C@@H](N)CCCN)c1
InChIInChI=1S/C11H18N2/c1-9-4-2-5-10(8-9)11(13)6-3-7-12/h2,4-5,8,11H,3,6-7,12-13H2,1H3/t11-/m0/s1
InChIKeyDNRLXIOYKFCPCY-NSHDSACASA-N
XLogP1.73
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-1-(3-methylphenyl)pentane-1,5-diamine
CID 171209871
(1R)-3-fluoro-1-(3-methylphenyl)propan-1-amine;hydrochloride
CID 171209882
(4R)-4-amino-4-(3-methylphenyl)butan-1-ol;hydrochloride
CID 171209897
(1S)-1-(3-propan-2-ylphenyl)butane-1,4-diamine
CID 171231579
(1S)-1-(3-fluorophenyl)butane-1,4-diamine
CID 171218658
(1R)-1-(3-phenylphenyl)butane-1,4-diamine
CID 171214569
(1R)-1-(3-methylphenyl)pent-4-en-1-amine;hydrochloride
CID 171209890
N-[4-amino-4-(3-methylphenyl)butyl]acetamide
CID 163883737
3-(3-methylphenyl)pentan-1-amine
CID 82074944
(1R)-1-(3,5-dimethylphenyl)pentane-1,5-diamine;hydrochloride
CID 171202162
3-[(1S)-1,5-diaminopentyl]phenol
CID 171218046
1-(3-methylphenyl)-3-thiophen-2-ylpropan-1-amine
CID 63774801

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-methylphenyl)butane-1,4-diamine?
The IUPAC name of (1S)-1-(3-methylphenyl)butane-1,4-diamine (CID 171229474) is (1S)-1-(3-methylphenyl)butane-1,4-diamine.
What is the SMILES notation for (1S)-1-(3-methylphenyl)butane-1,4-diamine?
The canonical SMILES for (1S)-1-(3-methylphenyl)butane-1,4-diamine is Cc1cccc([C@@H](N)CCCN)c1.
What is the InChIKey of (1S)-1-(3-methylphenyl)butane-1,4-diamine?
The InChIKey is DNRLXIOYKFCPCY-NSHDSACASA-N. The full InChI is InChI=1S/C11H18N2/c1-9-4-2-5-10(8-9)11(13)6-3-7-12/h2,4-5,8,11H,3,6-7,12-13H2,1H3/t11-/m0/s1.
What are the key properties of (1S)-1-(3-methylphenyl)butane-1,4-diamine?
(1S)-1-(3-methylphenyl)butane-1,4-diamine has a molecular weight of 178.28 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-methylphenyl)butane-1,4-diamine is sourced from PubChem (CID 171229474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).