N-[(1S)-1-(4-chlorophenyl)ethyl]butan-2-amine

C12H18ClN — CID 81352734

IUPACN-[(1S)-1-(4-chlorophenyl)ethyl]butan-2-amine
SMILESCCC(C)N[C@@H](C)c1ccc(Cl)cc1
InChIInChI=1S/C12H18ClN/c1-4-9(2)14-10(3)11-5-7-12(13)8-6-11/h5-10,14H,4H2,1-3H3/t9?,10-/m0/s1
InChIKeyYUFINJDSWJRSEH-AXDSSHIGSA-N
MW211.74 g/mol
LogP3.79
Rot. Bonds4

About N-[(1S)-1-(4-chlorophenyl)ethyl]butan-2-amine

N-[(1S)-1-(4-chlorophenyl)ethyl]butan-2-amine (PubChem CID 81352734) has the molecular formula C12H18ClN and a molecular weight of 211.74 g/mol. Its IUPAC name is N-[(1S)-1-(4-chlorophenyl)ethyl]butan-2-amine.

Molecular Properties

Compound NameN-[(1S)-1-(4-chlorophenyl)ethyl]butan-2-amine
PubChem CID81352734
Molecular FormulaC12H18ClN
Molecular Weight211.74 g/mol
Exact Mass211.11
IUPAC NameN-[(1S)-1-(4-chlorophenyl)ethyl]butan-2-amine
SMILESCCC(C)N[C@@H](C)c1ccc(Cl)cc1
InChIInChI=1S/C12H18ClN/c1-4-9(2)14-10(3)11-5-7-12(13)8-6-11/h5-10,14H,4H2,1-3H3/t9?,10-/m0/s1
InChIKeyYUFINJDSWJRSEH-AXDSSHIGSA-N
XLogP3.79
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.74
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(4-chlorophenyl)-N-[(1S)-1-(4-chlorophenyl)ethyl]propan-1-amine
CID 81352929
(2S)-2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]butan-1-ol
CID 28723516
N-[(1R)-1-(4-chlorophenyl)ethyl]-5-methylhexan-2-amine
CID 81357194
N-[(1S)-1-(4-chlorophenyl)ethyl]-3-methylpentan-2-amine
CID 81352829
N-[(1S)-1-(4-chlorophenyl)ethyl]heptan-2-amine
CID 81352202
N-[1-(4-chlorophenyl)ethyl]-1-ethylsulfanylpropan-2-amine
CID 115725719
N-[1-(4-chlorophenyl)ethyl]-1-methylsulfanylbutan-2-amine
CID 115899225
N-[(1S)-1-(4-chlorophenyl)ethyl]heptan-3-amine
CID 81352954
N-butan-2-yl-2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]propanamide
CID 81352053
N-[1-(4-chlorophenyl)ethyl]-2,6-dimethylheptan-4-amine
CID 43111783
2-[1-(4-chlorophenyl)ethylamino]propane-1,3-diol
CID 65315422
N-[1-(4-chlorophenyl)ethyl]pent-4-en-2-amine
CID 115632133

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-chlorophenyl)ethyl]butan-2-amine?
The IUPAC name of N-[(1S)-1-(4-chlorophenyl)ethyl]butan-2-amine (CID 81352734) is N-[(1S)-1-(4-chlorophenyl)ethyl]butan-2-amine.
What is the SMILES notation for N-[(1S)-1-(4-chlorophenyl)ethyl]butan-2-amine?
The canonical SMILES for N-[(1S)-1-(4-chlorophenyl)ethyl]butan-2-amine is CCC(C)N[C@@H](C)c1ccc(Cl)cc1.
What is the InChIKey of N-[(1S)-1-(4-chlorophenyl)ethyl]butan-2-amine?
The InChIKey is YUFINJDSWJRSEH-AXDSSHIGSA-N. The full InChI is InChI=1S/C12H18ClN/c1-4-9(2)14-10(3)11-5-7-12(13)8-6-11/h5-10,14H,4H2,1-3H3/t9?,10-/m0/s1.
What are the key properties of N-[(1S)-1-(4-chlorophenyl)ethyl]butan-2-amine?
N-[(1S)-1-(4-chlorophenyl)ethyl]butan-2-amine has a molecular weight of 211.74 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-chlorophenyl)ethyl]butan-2-amine is sourced from PubChem (CID 81352734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).