(1R)-1-(3,4-dimethylphenyl)pentane-1,5-diamine;hydrochloride

C13H23ClN2 — CID 171200476

IUPAC(1R)-1-(3,4-dimethylphenyl)pentane-1,5-diamine;hydrochloride
SMILESCc1ccc([C@H](N)CCCCN)cc1C.Cl
InChIInChI=1S/C13H22N2.ClH/c1-10-6-7-12(9-11(10)2)13(15)5-3-4-8-14;/h6-7,9,13H,3-5,8,14-15H2,1-2H3;1H/t13-;/m1./s1
InChIKeyAEIVKZOSSRPZEF-BTQNPOSSSA-N
MW242.79 g/mol
LogP2.85
Rot. Bonds5

About (1R)-1-(3,4-dimethylphenyl)pentane-1,5-diamine;hydrochloride

(1R)-1-(3,4-dimethylphenyl)pentane-1,5-diamine;hydrochloride (PubChem CID 171200476) has the molecular formula C13H23ClN2 and a molecular weight of 242.79 g/mol. Its IUPAC name is (1R)-1-(3,4-dimethylphenyl)pentane-1,5-diamine;hydrochloride.

Molecular Properties

Compound Name(1R)-1-(3,4-dimethylphenyl)pentane-1,5-diamine;hydrochloride
PubChem CID171200476
Molecular FormulaC13H23ClN2
Molecular Weight242.79 g/mol
Exact Mass242.15
IUPAC Name(1R)-1-(3,4-dimethylphenyl)pentane-1,5-diamine;hydrochloride
SMILESCc1ccc([C@H](N)CCCCN)cc1C.Cl
InChIInChI=1S/C13H22N2.ClH/c1-10-6-7-12(9-11(10)2)13(15)5-3-4-8-14;/h6-7,9,13H,3-5,8,14-15H2,1-2H3;1H/t13-;/m1./s1
InChIKeyAEIVKZOSSRPZEF-BTQNPOSSSA-N
XLogP2.85
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.79
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-(3,4-dimethylphenyl)hexan-1-amine;hydrochloride
CID 171200481
(1R)-1-(3-chloro-4-methylphenyl)pentane-1,5-diamine;hydrochloride
CID 171204415
(1S)-1-(3-fluoro-4-methylphenyl)pentane-1,5-diamine
CID 171223924
(1R)-1-(3-bromo-4-methylphenyl)butane-1,4-diamine
CID 171203884
(1R)-1-(3,4-dimethylphenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride
CID 171200486
(1R)-1-(3,4-difluorophenyl)pentane-1,5-diamine;hydrochloride
CID 171210029
1-(3,4-dimethylphenyl)-5,5,5-trifluoropentan-1-amine
CID 105023906
(1R)-1-(3,5-dimethylphenyl)pentane-1,5-diamine;hydrochloride
CID 171202162
(1R)-1-(3-methylphenyl)pentane-1,5-diamine
CID 171209871
(1S)-1-(3-chloro-4-methylphenyl)propane-1,3-diamine;hydrochloride
CID 171223987
(1S)-1-naphthalen-2-ylpentane-1,5-diamine;hydrochloride
CID 171220846
(1R)-1-(4-fluoro-3-methoxyphenyl)pentane-1,5-diamine
CID 171205855

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(3,4-dimethylphenyl)pentane-1,5-diamine;hydrochloride?
The IUPAC name of (1R)-1-(3,4-dimethylphenyl)pentane-1,5-diamine;hydrochloride (CID 171200476) is (1R)-1-(3,4-dimethylphenyl)pentane-1,5-diamine;hydrochloride.
What is the SMILES notation for (1R)-1-(3,4-dimethylphenyl)pentane-1,5-diamine;hydrochloride?
The canonical SMILES for (1R)-1-(3,4-dimethylphenyl)pentane-1,5-diamine;hydrochloride is Cc1ccc([C@H](N)CCCCN)cc1C.Cl.
What is the InChIKey of (1R)-1-(3,4-dimethylphenyl)pentane-1,5-diamine;hydrochloride?
The InChIKey is AEIVKZOSSRPZEF-BTQNPOSSSA-N. The full InChI is InChI=1S/C13H22N2.ClH/c1-10-6-7-12(9-11(10)2)13(15)5-3-4-8-14;/h6-7,9,13H,3-5,8,14-15H2,1-2H3;1H/t13-;/m1./s1.
What are the key properties of (1R)-1-(3,4-dimethylphenyl)pentane-1,5-diamine;hydrochloride?
(1R)-1-(3,4-dimethylphenyl)pentane-1,5-diamine;hydrochloride has a molecular weight of 242.79 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(3,4-dimethylphenyl)pentane-1,5-diamine;hydrochloride is sourced from PubChem (CID 171200476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).