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

C12H20Cl2N2 — CID 171204415

IUPAC(1R)-1-(3-chloro-4-methylphenyl)pentane-1,5-diamine;hydrochloride
SMILESCc1ccc([C@H](N)CCCCN)cc1Cl.Cl
InChIInChI=1S/C12H19ClN2.ClH/c1-9-5-6-10(8-11(9)13)12(15)4-2-3-7-14;/h5-6,8,12H,2-4,7,14-15H2,1H3;1H/t12-;/m1./s1
InChIKeyQKPCWCRKJZIDGY-UTONKHPSSA-N
MW263.21 g/mol
LogP3.20
Rot. Bonds5

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

(1R)-1-(3-chloro-4-methylphenyl)pentane-1,5-diamine;hydrochloride (PubChem CID 171204415) has the molecular formula C12H20Cl2N2 and a molecular weight of 263.21 g/mol. Its IUPAC name is (1R)-1-(3-chloro-4-methylphenyl)pentane-1,5-diamine;hydrochloride.

Molecular Properties

Compound Name(1R)-1-(3-chloro-4-methylphenyl)pentane-1,5-diamine;hydrochloride
PubChem CID171204415
Molecular FormulaC12H20Cl2N2
Molecular Weight263.21 g/mol
Exact Mass262.10
IUPAC Name(1R)-1-(3-chloro-4-methylphenyl)pentane-1,5-diamine;hydrochloride
SMILESCc1ccc([C@H](N)CCCCN)cc1Cl.Cl
InChIInChI=1S/C12H19ClN2.ClH/c1-9-5-6-10(8-11(9)13)12(15)4-2-3-7-14;/h5-6,8,12H,2-4,7,14-15H2,1H3;1H/t12-;/m1./s1
InChIKeyQKPCWCRKJZIDGY-UTONKHPSSA-N
XLogP3.20
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.21
LogP ≤ 53.20
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

(1S)-1-(3-chloro-4-methylphenyl)propane-1,3-diamine;hydrochloride
CID 171223987
(1R)-1-(3,4-dimethylphenyl)pentane-1,5-diamine;hydrochloride
CID 171200476
(1R)-1-(3-chloro-4-methylphenyl)-3-fluoropropan-1-amine
CID 131569860
(4R)-4-amino-4-(3-chloro-4-methylphenyl)butan-1-ol
CID 171204447
1-(3-chloro-4-methylphenyl)-5-methylhexan-1-amine
CID 105028693
(1S)-1-(3-fluoro-4-methylphenyl)pentane-1,5-diamine
CID 171223924
(1R)-1-(3-chloro-4-fluorophenyl)butane-1,4-diamine;hydrochloride
CID 171201385
(1S)-1-(3-chloro-4-methylphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171223999
(1R)-1-(3,4-difluorophenyl)pentane-1,5-diamine;hydrochloride
CID 171210029
(1S)-1-(3,4-dichlorophenyl)propane-1,3-diamine;hydrochloride
CID 171220884
(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]pentane-1,5-diamine;hydrochloride
CID 171208195
(1R)-1-(3-chloro-4-methylphenyl)-3,3-difluoropropan-1-amine
CID 131561553

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(3-chloro-4-methylphenyl)pentane-1,5-diamine;hydrochloride?
The IUPAC name of (1R)-1-(3-chloro-4-methylphenyl)pentane-1,5-diamine;hydrochloride (CID 171204415) is (1R)-1-(3-chloro-4-methylphenyl)pentane-1,5-diamine;hydrochloride.
What is the SMILES notation for (1R)-1-(3-chloro-4-methylphenyl)pentane-1,5-diamine;hydrochloride?
The canonical SMILES for (1R)-1-(3-chloro-4-methylphenyl)pentane-1,5-diamine;hydrochloride is Cc1ccc([C@H](N)CCCCN)cc1Cl.Cl.
What is the InChIKey of (1R)-1-(3-chloro-4-methylphenyl)pentane-1,5-diamine;hydrochloride?
The InChIKey is QKPCWCRKJZIDGY-UTONKHPSSA-N. The full InChI is InChI=1S/C12H19ClN2.ClH/c1-9-5-6-10(8-11(9)13)12(15)4-2-3-7-14;/h5-6,8,12H,2-4,7,14-15H2,1H3;1H/t12-;/m1./s1.
What are the key properties of (1R)-1-(3-chloro-4-methylphenyl)pentane-1,5-diamine;hydrochloride?
(1R)-1-(3-chloro-4-methylphenyl)pentane-1,5-diamine;hydrochloride has a molecular weight of 263.21 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(3-chloro-4-methylphenyl)pentane-1,5-diamine;hydrochloride is sourced from PubChem (CID 171204415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).