(1S)-1-(3-chlorophenyl)-4-methylpentan-1-amine;hydrochloride

C12H19Cl2N — CID 171219117

IUPAC(1S)-1-(3-chlorophenyl)-4-methylpentan-1-amine;hydrochloride
SMILESCC(C)CC[C@H](N)c1cccc(Cl)c1.Cl
InChIInChI=1S/C12H18ClN.ClH/c1-9(2)6-7-12(14)10-4-3-5-11(13)8-10;/h3-5,8-9,12H,6-7,14H2,1-2H3;1H/t12-;/m0./s1
InChIKeyWWABBGCFYVYFDD-YDALLXLXSA-N
MW248.20 g/mol
LogP4.20
Rot. Bonds4

About (1S)-1-(3-chlorophenyl)-4-methylpentan-1-amine;hydrochloride

(1S)-1-(3-chlorophenyl)-4-methylpentan-1-amine;hydrochloride (PubChem CID 171219117) has the molecular formula C12H19Cl2N and a molecular weight of 248.20 g/mol. Its IUPAC name is (1S)-1-(3-chlorophenyl)-4-methylpentan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(3-chlorophenyl)-4-methylpentan-1-amine;hydrochloride
PubChem CID171219117
Molecular FormulaC12H19Cl2N
Molecular Weight248.20 g/mol
Exact Mass247.09
IUPAC Name(1S)-1-(3-chlorophenyl)-4-methylpentan-1-amine;hydrochloride
SMILESCC(C)CC[C@H](N)c1cccc(Cl)c1.Cl
InChIInChI=1S/C12H18ClN.ClH/c1-9(2)6-7-12(14)10-4-3-5-11(13)8-10;/h3-5,8-9,12H,6-7,14H2,1-2H3;1H/t12-;/m0./s1
InChIKeyWWABBGCFYVYFDD-YDALLXLXSA-N
XLogP4.20
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.20
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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3-[(1S)-1-amino-4-methylpentyl]phenol;hydrochloride
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(1S)-1-(3-iodophenyl)-4-methylpentan-1-amine;hydrochloride
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1-(3-chlorophenyl)-N',N'-dimethylethane-1,2-diamine
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CID 171200212
(1S)-1-(3-chlorophenyl)-4,4,4-trifluorobutan-1-amine
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1-(3-chlorophenyl)-4-methylpent-4-en-1-amine
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(1S)-4-methyl-1-phenylpentan-1-amine
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CID 65095643

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-chlorophenyl)-4-methylpentan-1-amine;hydrochloride?
The IUPAC name of (1S)-1-(3-chlorophenyl)-4-methylpentan-1-amine;hydrochloride (CID 171219117) is (1S)-1-(3-chlorophenyl)-4-methylpentan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-(3-chlorophenyl)-4-methylpentan-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-(3-chlorophenyl)-4-methylpentan-1-amine;hydrochloride is CC(C)CC[C@H](N)c1cccc(Cl)c1.Cl.
What is the InChIKey of (1S)-1-(3-chlorophenyl)-4-methylpentan-1-amine;hydrochloride?
The InChIKey is WWABBGCFYVYFDD-YDALLXLXSA-N. The full InChI is InChI=1S/C12H18ClN.ClH/c1-9(2)6-7-12(14)10-4-3-5-11(13)8-10;/h3-5,8-9,12H,6-7,14H2,1-2H3;1H/t12-;/m0./s1.
What are the key properties of (1S)-1-(3-chlorophenyl)-4-methylpentan-1-amine;hydrochloride?
(1S)-1-(3-chlorophenyl)-4-methylpentan-1-amine;hydrochloride has a molecular weight of 248.20 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-chlorophenyl)-4-methylpentan-1-amine;hydrochloride is sourced from PubChem (CID 171219117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).