(1S)-1-(3-chloro-4-methylphenyl)-3-methylbutan-1-amine;hydrochloride

C12H19Cl2N — CID 171223999

IUPAC(1S)-1-(3-chloro-4-methylphenyl)-3-methylbutan-1-amine;hydrochloride
SMILESCc1ccc([C@@H](N)CC(C)C)cc1Cl.Cl
InChIInChI=1S/C12H18ClN.ClH/c1-8(2)6-12(14)10-5-4-9(3)11(13)7-10;/h4-5,7-8,12H,6,14H2,1-3H3;1H/t12-;/m0./s1
InChIKeyPVLWOBMQGAKMND-YDALLXLXSA-N
MW248.20 g/mol
LogP4.12
Rot. Bonds3

About (1S)-1-(3-chloro-4-methylphenyl)-3-methylbutan-1-amine;hydrochloride

(1S)-1-(3-chloro-4-methylphenyl)-3-methylbutan-1-amine;hydrochloride (PubChem CID 171223999) has the molecular formula C12H19Cl2N and a molecular weight of 248.20 g/mol. Its IUPAC name is (1S)-1-(3-chloro-4-methylphenyl)-3-methylbutan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(3-chloro-4-methylphenyl)-3-methylbutan-1-amine;hydrochloride
PubChem CID171223999
Molecular FormulaC12H19Cl2N
Molecular Weight248.20 g/mol
Exact Mass247.09
IUPAC Name(1S)-1-(3-chloro-4-methylphenyl)-3-methylbutan-1-amine;hydrochloride
SMILESCc1ccc([C@@H](N)CC(C)C)cc1Cl.Cl
InChIInChI=1S/C12H18ClN.ClH/c1-8(2)6-12(14)10-5-4-9(3)11(13)7-10;/h4-5,7-8,12H,6,14H2,1-3H3;1H/t12-;/m0./s1
InChIKeyPVLWOBMQGAKMND-YDALLXLXSA-N
XLogP4.12
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.20
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(3,4-dichlorophenyl)-3-methylbutan-1-amine
CID 43344490
(1R)-1-(3-chloro-4-methylphenyl)-3,3-difluoropropan-1-amine
CID 131561553
1-(3-chloro-4-methylphenyl)-5-methylhexan-1-amine
CID 105028693
(1S)-1-(3-chloro-4-methylphenyl)propane-1,3-diamine;hydrochloride
CID 171223987
1-(3-chloro-4-methylphenyl)-2-(2-methylpropylsulfanyl)ethanamine
CID 107560319
(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
(4R)-4-amino-4-(3-chloro-4-methylphenyl)butan-1-ol
CID 171204447
(1R)-1-(3-chloro-4-methylphenyl)-3-methylbut-3-en-1-amine
CID 130856721
1-(3-chloro-4-methylphenyl)-2-phenylethanamine
CID 55162176
2-chloro-4-(4-chloropentan-2-yl)-1-methylbenzene
CID 107561048
3-methyl-1-(2-methyl-5-propan-2-ylphenyl)butan-1-amine
CID 82493939

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-chloro-4-methylphenyl)-3-methylbutan-1-amine;hydrochloride?
The IUPAC name of (1S)-1-(3-chloro-4-methylphenyl)-3-methylbutan-1-amine;hydrochloride (CID 171223999) is (1S)-1-(3-chloro-4-methylphenyl)-3-methylbutan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-(3-chloro-4-methylphenyl)-3-methylbutan-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-(3-chloro-4-methylphenyl)-3-methylbutan-1-amine;hydrochloride is Cc1ccc([C@@H](N)CC(C)C)cc1Cl.Cl.
What is the InChIKey of (1S)-1-(3-chloro-4-methylphenyl)-3-methylbutan-1-amine;hydrochloride?
The InChIKey is PVLWOBMQGAKMND-YDALLXLXSA-N. The full InChI is InChI=1S/C12H18ClN.ClH/c1-8(2)6-12(14)10-5-4-9(3)11(13)7-10;/h4-5,7-8,12H,6,14H2,1-3H3;1H/t12-;/m0./s1.
What are the key properties of (1S)-1-(3-chloro-4-methylphenyl)-3-methylbutan-1-amine;hydrochloride?
(1S)-1-(3-chloro-4-methylphenyl)-3-methylbutan-1-amine;hydrochloride has a molecular weight of 248.20 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-chloro-4-methylphenyl)-3-methylbutan-1-amine;hydrochloride is sourced from PubChem (CID 171223999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).