(1S)-1-(3-chloro-4-methylphenyl)propane-1,3-diamine;hydrochloride

C10H16Cl2N2 — CID 171223987

IUPAC(1S)-1-(3-chloro-4-methylphenyl)propane-1,3-diamine;hydrochloride
SMILESCc1ccc([C@@H](N)CCN)cc1Cl.Cl
InChIInChI=1S/C10H15ClN2.ClH/c1-7-2-3-8(6-9(7)11)10(13)4-5-12;/h2-3,6,10H,4-5,12-13H2,1H3;1H/t10-;/m0./s1
InChIKeyXJOMWBQDLKCQMT-PPHPATTJSA-N
MW235.16 g/mol
LogP2.42
Rot. Bonds3

About (1S)-1-(3-chloro-4-methylphenyl)propane-1,3-diamine;hydrochloride

(1S)-1-(3-chloro-4-methylphenyl)propane-1,3-diamine;hydrochloride (PubChem CID 171223987) has the molecular formula C10H16Cl2N2 and a molecular weight of 235.16 g/mol. Its IUPAC name is (1S)-1-(3-chloro-4-methylphenyl)propane-1,3-diamine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(3-chloro-4-methylphenyl)propane-1,3-diamine;hydrochloride
PubChem CID171223987
Molecular FormulaC10H16Cl2N2
Molecular Weight235.16 g/mol
Exact Mass234.07
IUPAC Name(1S)-1-(3-chloro-4-methylphenyl)propane-1,3-diamine;hydrochloride
SMILESCc1ccc([C@@H](N)CCN)cc1Cl.Cl
InChIInChI=1S/C10H15ClN2.ClH/c1-7-2-3-8(6-9(7)11)10(13)4-5-12;/h2-3,6,10H,4-5,12-13H2,1H3;1H/t10-;/m0./s1
InChIKeyXJOMWBQDLKCQMT-PPHPATTJSA-N
XLogP2.42
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.16
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-1-(3-chloro-4-methylphenyl)pentane-1,5-diamine;hydrochloride
CID 171204415
(1R)-1-(3-chloro-4-methylphenyl)-3-fluoropropan-1-amine
CID 131569860
(1S)-1-(3,4-dichlorophenyl)propane-1,3-diamine;hydrochloride
CID 171220884
1-(3-chloro-4-methylphenyl)-5-methylhexan-1-amine
CID 105028693
(4R)-4-amino-4-(3-chloro-4-methylphenyl)butan-1-ol
CID 171204447
(1S)-1-(3-chloro-4-methylphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171223999
(1R)-1-(3-chloro-4-methylphenyl)-3,3-difluoropropan-1-amine
CID 131561553
(1R)-1-(3,4-dimethylphenyl)pentane-1,5-diamine;hydrochloride
CID 171200476
(1S)-1-(4-chloro-3-methoxyphenyl)propane-1,3-diamine;hydrochloride
CID 171230706
1-(3-chloro-4-methylphenyl)-2-phenylethanamine
CID 55162176
(1R)-1-(3-chloro-4-methylphenyl)-3-methylbut-3-en-1-amine
CID 130856721
(1R)-1-(3-chloro-4-fluorophenyl)butane-1,4-diamine;hydrochloride
CID 171201385

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-chloro-4-methylphenyl)propane-1,3-diamine;hydrochloride?
The IUPAC name of (1S)-1-(3-chloro-4-methylphenyl)propane-1,3-diamine;hydrochloride (CID 171223987) is (1S)-1-(3-chloro-4-methylphenyl)propane-1,3-diamine;hydrochloride.
What is the SMILES notation for (1S)-1-(3-chloro-4-methylphenyl)propane-1,3-diamine;hydrochloride?
The canonical SMILES for (1S)-1-(3-chloro-4-methylphenyl)propane-1,3-diamine;hydrochloride is Cc1ccc([C@@H](N)CCN)cc1Cl.Cl.
What is the InChIKey of (1S)-1-(3-chloro-4-methylphenyl)propane-1,3-diamine;hydrochloride?
The InChIKey is XJOMWBQDLKCQMT-PPHPATTJSA-N. The full InChI is InChI=1S/C10H15ClN2.ClH/c1-7-2-3-8(6-9(7)11)10(13)4-5-12;/h2-3,6,10H,4-5,12-13H2,1H3;1H/t10-;/m0./s1.
What are the key properties of (1S)-1-(3-chloro-4-methylphenyl)propane-1,3-diamine;hydrochloride?
(1S)-1-(3-chloro-4-methylphenyl)propane-1,3-diamine;hydrochloride has a molecular weight of 235.16 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-chloro-4-methylphenyl)propane-1,3-diamine;hydrochloride is sourced from PubChem (CID 171223987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).