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

C10H13Cl2N — CID 130714755

IUPAC(1S)-1-(2,6-dichlorophenyl)butan-1-amine
SMILESCCC[C@H](N)c1c(Cl)cccc1Cl
InChIInChI=1S/C10H13Cl2N/c1-2-4-9(13)10-7(11)5-3-6-8(10)12/h3,5-6,9H,2,4,13H2,1H3/t9-/m0/s1
InChIKeyYASBOTPDBPOMPE-VIFPVBQESA-N
MW218.13 g/mol
LogP3.79
Rot. Bonds3

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

(1S)-1-(2,6-dichlorophenyl)butan-1-amine (PubChem CID 130714755) has the molecular formula C10H13Cl2N and a molecular weight of 218.13 g/mol. Its IUPAC name is (1S)-1-(2,6-dichlorophenyl)butan-1-amine.

Molecular Properties

Compound Name(1S)-1-(2,6-dichlorophenyl)butan-1-amine
PubChem CID130714755
Molecular FormulaC10H13Cl2N
Molecular Weight218.13 g/mol
Exact Mass217.04
IUPAC Name(1S)-1-(2,6-dichlorophenyl)butan-1-amine
SMILESCCC[C@H](N)c1c(Cl)cccc1Cl
InChIInChI=1S/C10H13Cl2N/c1-2-4-9(13)10-7(11)5-3-6-8(10)12/h3,5-6,9H,2,4,13H2,1H3/t9-/m0/s1
InChIKeyYASBOTPDBPOMPE-VIFPVBQESA-N
XLogP3.79
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.13
LogP ≤ 53.79
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;hydrochloride
CID 171217430
(1S)-1-(2-chloro-6-methylphenyl)butan-1-amine
CID 131080985
1-(2,6-dichlorophenyl)heptan-1-amine
CID 115833237
(1S)-1-[2-chloro-6-(trifluoromethyl)phenyl]butan-1-amine
CID 171227154
(1R)-1-[2-chloro-6-(trifluoromethyl)phenyl]butan-1-amine;hydrochloride
CID 171207579
1-(2,6-dichlorophenyl)-4-methylpentan-1-amine
CID 112704553
(1S)-1-(2-chlorophenyl)butan-1-amine
CID 55278025
1-(2,6-dimethylphenyl)butan-1-amine
CID 55283008
(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

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2,6-dichlorophenyl)butan-1-amine?
The IUPAC name of (1S)-1-(2,6-dichlorophenyl)butan-1-amine (CID 130714755) is (1S)-1-(2,6-dichlorophenyl)butan-1-amine.
What is the SMILES notation for (1S)-1-(2,6-dichlorophenyl)butan-1-amine?
The canonical SMILES for (1S)-1-(2,6-dichlorophenyl)butan-1-amine is CCC[C@H](N)c1c(Cl)cccc1Cl.
What is the InChIKey of (1S)-1-(2,6-dichlorophenyl)butan-1-amine?
The InChIKey is YASBOTPDBPOMPE-VIFPVBQESA-N. The full InChI is InChI=1S/C10H13Cl2N/c1-2-4-9(13)10-7(11)5-3-6-8(10)12/h3,5-6,9H,2,4,13H2,1H3/t9-/m0/s1.
What are the key properties of (1S)-1-(2,6-dichlorophenyl)butan-1-amine?
(1S)-1-(2,6-dichlorophenyl)butan-1-amine has a molecular weight of 218.13 g/mol, XLogP of 3.79, 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 is sourced from PubChem (CID 130714755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).