(S)-(3-chloro-4-methylphenyl)-cyclobutylmethanamine;hydrochloride

C12H17Cl2N — CID 171224005

IUPAC(S)-(3-chloro-4-methylphenyl)-cyclobutylmethanamine;hydrochloride
SMILESCc1ccc([C@@H](N)C2CCC2)cc1Cl.Cl
InChIInChI=1S/C12H16ClN.ClH/c1-8-5-6-10(7-11(8)13)12(14)9-3-2-4-9;/h5-7,9,12H,2-4,14H2,1H3;1H/t12-;/m0./s1
InChIKeyDLMSMWNXYQQRQF-YDALLXLXSA-N
MW246.18 g/mol
LogP3.87
Rot. Bonds2

About (S)-(3-chloro-4-methylphenyl)-cyclobutylmethanamine;hydrochloride

(S)-(3-chloro-4-methylphenyl)-cyclobutylmethanamine;hydrochloride (PubChem CID 171224005) has the molecular formula C12H17Cl2N and a molecular weight of 246.18 g/mol. Its IUPAC name is (S)-(3-chloro-4-methylphenyl)-cyclobutylmethanamine;hydrochloride.

Molecular Properties

Compound Name(S)-(3-chloro-4-methylphenyl)-cyclobutylmethanamine;hydrochloride
PubChem CID171224005
Molecular FormulaC12H17Cl2N
Molecular Weight246.18 g/mol
Exact Mass245.07
IUPAC Name(S)-(3-chloro-4-methylphenyl)-cyclobutylmethanamine;hydrochloride
SMILESCc1ccc([C@@H](N)C2CCC2)cc1Cl.Cl
InChIInChI=1S/C12H16ClN.ClH/c1-8-5-6-10(7-11(8)13)12(14)9-3-2-4-9;/h5-7,9,12H,2-4,14H2,1H3;1H/t12-;/m0./s1
InChIKeyDLMSMWNXYQQRQF-YDALLXLXSA-N
XLogP3.87
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.18
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(R)-(3-chloro-4-methylphenyl)-cyclohexylmethanamine;hydrochloride
CID 171204433
(S)-(3-chloro-4-methylphenyl)-cyclopentylmethanamine
CID 131581688
(S)-(3-chloro-4-methylphenyl)-cyclohexylmethanamine
CID 171224008
(R)-cyclohexyl-(3,4-dimethylphenyl)methanamine;hydrochloride
CID 171200491
(4-bromo-3-chlorophenyl)-cyclobutylmethanamine
CID 112630976
(R)-(4-chloro-3-fluorophenyl)-cyclobutylmethanamine;hydrochloride
CID 171209453
(1R,2S)-2-amino-2-(3-chloro-4-methylphenyl)-1-cyclohexylethanol
CID 171267974
(R)-cyclobutyl-(4-methoxy-3-methylphenyl)methanamine;hydrochloride
CID 171213709
(3-chloro-4-methylphenyl)-(5-methyloxolan-3-yl)methanamine
CID 107562110
4-[(R)-amino(cyclopentyl)methyl]-2-methylphenol;hydrochloride
CID 171213118
1-(3-chloro-4-methylphenyl)-2-cyclopropylpropan-1-amine
CID 107561849
(S)-(3-bromo-4-chlorophenyl)-cyclopentylmethanamine;hydrochloride
CID 171222569

Frequently Asked Questions

What is the IUPAC name of (S)-(3-chloro-4-methylphenyl)-cyclobutylmethanamine;hydrochloride?
The IUPAC name of (S)-(3-chloro-4-methylphenyl)-cyclobutylmethanamine;hydrochloride (CID 171224005) is (S)-(3-chloro-4-methylphenyl)-cyclobutylmethanamine;hydrochloride.
What is the SMILES notation for (S)-(3-chloro-4-methylphenyl)-cyclobutylmethanamine;hydrochloride?
The canonical SMILES for (S)-(3-chloro-4-methylphenyl)-cyclobutylmethanamine;hydrochloride is Cc1ccc([C@@H](N)C2CCC2)cc1Cl.Cl.
What is the InChIKey of (S)-(3-chloro-4-methylphenyl)-cyclobutylmethanamine;hydrochloride?
The InChIKey is DLMSMWNXYQQRQF-YDALLXLXSA-N. The full InChI is InChI=1S/C12H16ClN.ClH/c1-8-5-6-10(7-11(8)13)12(14)9-3-2-4-9;/h5-7,9,12H,2-4,14H2,1H3;1H/t12-;/m0./s1.
What are the key properties of (S)-(3-chloro-4-methylphenyl)-cyclobutylmethanamine;hydrochloride?
(S)-(3-chloro-4-methylphenyl)-cyclobutylmethanamine;hydrochloride has a molecular weight of 246.18 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(3-chloro-4-methylphenyl)-cyclobutylmethanamine;hydrochloride is sourced from PubChem (CID 171224005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).