(1S)-1-(2,6-dichlorophenyl)butan-1-amine;hydrochloride

C10H14Cl3N — CID 171217430

IUPAC(1S)-1-(2,6-dichlorophenyl)butan-1-amine;hydrochloride
SMILESCCC[C@H](N)c1c(Cl)cccc1Cl.Cl
InChIInChI=1S/C10H13Cl2N.ClH/c1-2-4-9(13)10-7(11)5-3-6-8(10)12;/h3,5-6,9H,2,4,13H2,1H3;1H/t9-;/m0./s1
InChIKeyQXQDSHIZZMPGAM-FVGYRXGTSA-N
MW254.59 g/mol
LogP4.22
Rot. Bonds3

About (1S)-1-(2,6-dichlorophenyl)butan-1-amine;hydrochloride

(1S)-1-(2,6-dichlorophenyl)butan-1-amine;hydrochloride (PubChem CID 171217430) has the molecular formula C10H14Cl3N and a molecular weight of 254.59 g/mol. Its IUPAC name is (1S)-1-(2,6-dichlorophenyl)butan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(2,6-dichlorophenyl)butan-1-amine;hydrochloride
PubChem CID171217430
Molecular FormulaC10H14Cl3N
Molecular Weight254.59 g/mol
Exact Mass253.02
IUPAC Name(1S)-1-(2,6-dichlorophenyl)butan-1-amine;hydrochloride
SMILESCCC[C@H](N)c1c(Cl)cccc1Cl.Cl
InChIInChI=1S/C10H13Cl2N.ClH/c1-2-4-9(13)10-7(11)5-3-6-8(10)12;/h3,5-6,9H,2,4,13H2,1H3;1H/t9-;/m0./s1
InChIKeyQXQDSHIZZMPGAM-FVGYRXGTSA-N
XLogP4.22
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.59
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2,6-dichlorophenyl)butan-1-amine
CID 112693515
(1S)-1-(2,6-dichlorophenyl)butan-1-amine
CID 130714755
(1S)-1-(2-chloro-6-methylphenyl)butan-1-amine
CID 131080985
(1R)-1-[2-chloro-6-(trifluoromethyl)phenyl]butan-1-amine;hydrochloride
CID 171207579
1-(2,6-dichlorophenyl)heptan-1-amine
CID 115833237
(1S)-1-[2-chloro-6-(trifluoromethyl)phenyl]butan-1-amine
CID 171227154
1-(2,6-dichlorophenyl)-4-methylpentan-1-amine
CID 112704553
(1S)-1-(2,6-dichlorophenyl)butane-1,4-diamine;hydrochloride
CID 171217426
(1R)-1-(2,6-dichlorophenyl)butane-1,4-diamine;hydrochloride
CID 171197917
(1R)-1-(2-chloro-6-methylphenyl)hexan-1-amine;hydrochloride
CID 171210725
(4S)-4-amino-4-(2,6-dichlorophenyl)butan-1-ol;hydrochloride
CID 171217462
(1R)-1-(2,6-dichlorophenyl)ethane-1,2-diamine;hydrochloride
CID 171217423

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2,6-dichlorophenyl)butan-1-amine;hydrochloride?
The IUPAC name of (1S)-1-(2,6-dichlorophenyl)butan-1-amine;hydrochloride (CID 171217430) is (1S)-1-(2,6-dichlorophenyl)butan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-(2,6-dichlorophenyl)butan-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-(2,6-dichlorophenyl)butan-1-amine;hydrochloride is CCC[C@H](N)c1c(Cl)cccc1Cl.Cl.
What is the InChIKey of (1S)-1-(2,6-dichlorophenyl)butan-1-amine;hydrochloride?
The InChIKey is QXQDSHIZZMPGAM-FVGYRXGTSA-N. The full InChI is InChI=1S/C10H13Cl2N.ClH/c1-2-4-9(13)10-7(11)5-3-6-8(10)12;/h3,5-6,9H,2,4,13H2,1H3;1H/t9-;/m0./s1.
What are the key properties of (1S)-1-(2,6-dichlorophenyl)butan-1-amine;hydrochloride?
(1S)-1-(2,6-dichlorophenyl)butan-1-amine;hydrochloride has a molecular weight of 254.59 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2,6-dichlorophenyl)butan-1-amine;hydrochloride is sourced from PubChem (CID 171217430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).