(1S)-1-(2-chloro-4-ethylphenyl)-N-methylethanamine;ethane

C13H22ClN — CID 142237879

IUPAC(1S)-1-(2-chloro-4-ethylphenyl)-N-methylethanamine;ethane
SMILESCC.CCc1ccc([C@H](C)NC)c(Cl)c1
InChIInChI=1S/C11H16ClN.C2H6/c1-4-9-5-6-10(8(2)13-3)11(12)7-9;1-2/h5-8,13H,4H2,1-3H3;1-2H3/t8-;/m0./s1
InChIKeyRDGRBYJDUCCTEY-QRPNPIFTSA-N
MW227.78 g/mol
LogP4.21
Rot. Bonds3

About (1S)-1-(2-chloro-4-ethylphenyl)-N-methylethanamine;ethane

(1S)-1-(2-chloro-4-ethylphenyl)-N-methylethanamine;ethane (PubChem CID 142237879) has the molecular formula C13H22ClN and a molecular weight of 227.78 g/mol. Its IUPAC name is (1S)-1-(2-chloro-4-ethylphenyl)-N-methylethanamine;ethane.

Molecular Properties

Compound Name(1S)-1-(2-chloro-4-ethylphenyl)-N-methylethanamine;ethane
PubChem CID142237879
Molecular FormulaC13H22ClN
Molecular Weight227.78 g/mol
Exact Mass227.14
IUPAC Name(1S)-1-(2-chloro-4-ethylphenyl)-N-methylethanamine;ethane
SMILESCC.CCc1ccc([C@H](C)NC)c(Cl)c1
InChIInChI=1S/C11H16ClN.C2H6/c1-4-9-5-6-10(8(2)13-3)11(12)7-9;1-2/h5-8,13H,4H2,1-3H3;1-2H3/t8-;/m0./s1
InChIKeyRDGRBYJDUCCTEY-QRPNPIFTSA-N
XLogP4.21
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.78
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (1S)-1-(2-chloro-4-ethylphenyl)-N-methylethanamine;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-chloro-4-(4-ethylphenyl)phenyl]-N-methylethanamine
CID 82782567
1-[2-chloro-4-[(1-methylimidazol-2-yl)methyl]phenyl]-N-methylethanamine
CID 82783396
1-[2-chloro-4-[(4-chlorophenyl)methylsulfanyl]phenyl]-N-methylethanamine
CID 114790583
1-(2,4-dichlorophenyl)-N-[(4-ethylphenyl)methyl]ethanamine
CID 43080562
1-[2-chloro-4-(3,5-dichlorophenyl)phenyl]-N-methylethanamine
CID 114879159
1-[4-(4-bromophenyl)-2-chlorophenyl]-N-methylethanamine
CID 82783154
(1S)-1-(2-chlorophenyl)-N-methylethanamine
CID 30073865
1-[2-chloro-4-(2,3,4-trifluorophenyl)phenyl]-N-methylethanamine
CID 82781900
2-chloro-4-ethyl-1-methylbenzene;ethane;methane
CID 142172309
N-[1-(2,4-dichlorophenyl)ethyl]pentan-3-amine
CID 43104897
1-(2-chloro-4-methoxyphenyl)-1-(4-ethylphenyl)-N-methylmethanamine
CID 43561996
1-[2-chloro-4-(3-fluoro-4-methylphenyl)phenyl]-N-methylethanamine
CID 82783166

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-chloro-4-ethylphenyl)-N-methylethanamine;ethane?
The IUPAC name of (1S)-1-(2-chloro-4-ethylphenyl)-N-methylethanamine;ethane (CID 142237879) is (1S)-1-(2-chloro-4-ethylphenyl)-N-methylethanamine;ethane.
What is the SMILES notation for (1S)-1-(2-chloro-4-ethylphenyl)-N-methylethanamine;ethane?
The canonical SMILES for (1S)-1-(2-chloro-4-ethylphenyl)-N-methylethanamine;ethane is CC.CCc1ccc([C@H](C)NC)c(Cl)c1.
What is the InChIKey of (1S)-1-(2-chloro-4-ethylphenyl)-N-methylethanamine;ethane?
The InChIKey is RDGRBYJDUCCTEY-QRPNPIFTSA-N. The full InChI is InChI=1S/C11H16ClN.C2H6/c1-4-9-5-6-10(8(2)13-3)11(12)7-9;1-2/h5-8,13H,4H2,1-3H3;1-2H3/t8-;/m0./s1.
What are the key properties of (1S)-1-(2-chloro-4-ethylphenyl)-N-methylethanamine;ethane?
(1S)-1-(2-chloro-4-ethylphenyl)-N-methylethanamine;ethane has a molecular weight of 227.78 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-chloro-4-ethylphenyl)-N-methylethanamine;ethane is sourced from PubChem (CID 142237879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).