(1S)-1-(3,4-dichlorophenyl)-2-methylbutan-1-amine;hydrochloride

C11H16Cl3N — CID 171220910

IUPAC(1S)-1-(3,4-dichlorophenyl)-2-methylbutan-1-amine;hydrochloride
SMILESCCC(C)[C@H](N)c1ccc(Cl)c(Cl)c1.Cl
InChIInChI=1S/C11H15Cl2N.ClH/c1-3-7(2)11(14)8-4-5-9(12)10(13)6-8;/h4-7,11H,3,14H2,1-2H3;1H/t7?,11-;/m0./s1
InChIKeyQLNMJIBGTGHVRS-LFMNOWIXSA-N
MW268.62 g/mol
LogP4.46
Rot. Bonds3

About (1S)-1-(3,4-dichlorophenyl)-2-methylbutan-1-amine;hydrochloride

(1S)-1-(3,4-dichlorophenyl)-2-methylbutan-1-amine;hydrochloride (PubChem CID 171220910) has the molecular formula C11H16Cl3N and a molecular weight of 268.62 g/mol. Its IUPAC name is (1S)-1-(3,4-dichlorophenyl)-2-methylbutan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(3,4-dichlorophenyl)-2-methylbutan-1-amine;hydrochloride
PubChem CID171220910
Molecular FormulaC11H16Cl3N
Molecular Weight268.62 g/mol
Exact Mass267.03
IUPAC Name(1S)-1-(3,4-dichlorophenyl)-2-methylbutan-1-amine;hydrochloride
SMILESCCC(C)[C@H](N)c1ccc(Cl)c(Cl)c1.Cl
InChIInChI=1S/C11H15Cl2N.ClH/c1-3-7(2)11(14)8-4-5-9(12)10(13)6-8;/h4-7,11H,3,14H2,1-2H3;1H/t7?,11-;/m0./s1
InChIKeyQLNMJIBGTGHVRS-LFMNOWIXSA-N
XLogP4.46
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.62
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(3,4-dichlorophenyl)-2-methoxybutan-1-amine
CID 116715205
4-[(2R)-butan-2-yl]-1,2-dichlorobenzene
CID 118120399
4-butan-2-yl-1,2-dichlorobenzene
CID 22095706
(1S,2R)-1-amino-1-(3-chloro-4-methylphenyl)-3-methylpentan-2-ol
CID 171267982
(1R)-1-(3,4-dimethylphenyl)-2-methylbutan-1-amine
CID 131078048
4-[(1S)-1-amino-2-methylbutyl]-2-methylphenol;hydrochloride
CID 171232746
N-[1-(3,4-dichlorophenyl)ethyl]-3-methylpentan-2-amine
CID 43102306
(1R)-1-(3-methoxy-4-methylphenyl)-2-methylbutan-1-amine;hydrochloride
CID 171205480
1-(3,4-dichlorophenyl)-N-ethyl-2-methylbutan-1-amine
CID 43492837
(1R)-2-methyl-1-pyridin-4-ylbutan-1-amine;hydrochloride
CID 171200287
(1R)-1-(4-ethylphenyl)-2-methylbutan-1-amine;hydrochloride
CID 171211240
3-(3,4-dichlorophenyl)-3-fluoro-2-methylpropan-1-amine
CID 130604698

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3,4-dichlorophenyl)-2-methylbutan-1-amine;hydrochloride?
The IUPAC name of (1S)-1-(3,4-dichlorophenyl)-2-methylbutan-1-amine;hydrochloride (CID 171220910) is (1S)-1-(3,4-dichlorophenyl)-2-methylbutan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-(3,4-dichlorophenyl)-2-methylbutan-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-(3,4-dichlorophenyl)-2-methylbutan-1-amine;hydrochloride is CCC(C)[C@H](N)c1ccc(Cl)c(Cl)c1.Cl.
What is the InChIKey of (1S)-1-(3,4-dichlorophenyl)-2-methylbutan-1-amine;hydrochloride?
The InChIKey is QLNMJIBGTGHVRS-LFMNOWIXSA-N. The full InChI is InChI=1S/C11H15Cl2N.ClH/c1-3-7(2)11(14)8-4-5-9(12)10(13)6-8;/h4-7,11H,3,14H2,1-2H3;1H/t7?,11-;/m0./s1.
What are the key properties of (1S)-1-(3,4-dichlorophenyl)-2-methylbutan-1-amine;hydrochloride?
(1S)-1-(3,4-dichlorophenyl)-2-methylbutan-1-amine;hydrochloride has a molecular weight of 268.62 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3,4-dichlorophenyl)-2-methylbutan-1-amine;hydrochloride is sourced from PubChem (CID 171220910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).