4-[(1S)-1-aminoethyl]-N-[1-(3-chlorophenyl)ethyl]-N-methylaniline

C17H21ClN2 — CID 63369064

IUPAC4-[(1S)-1-aminoethyl]-N-[1-(3-chlorophenyl)ethyl]-N-methylaniline
SMILESCC(c1cccc(Cl)c1)N(C)c1ccc([C@H](C)N)cc1
InChIInChI=1S/C17H21ClN2/c1-12(19)14-7-9-17(10-8-14)20(3)13(2)15-5-4-6-16(18)11-15/h4-13H,19H2,1-3H3/t12-,13?/m0/s1
InChIKeyLFSDALUDCXRYDV-UEWDXFNNSA-N
MW288.82 g/mol
LogP4.56
Rot. Bonds4

About 4-[(1S)-1-aminoethyl]-N-[1-(3-chlorophenyl)ethyl]-N-methylaniline

4-[(1S)-1-aminoethyl]-N-[1-(3-chlorophenyl)ethyl]-N-methylaniline (PubChem CID 63369064) has the molecular formula C17H21ClN2 and a molecular weight of 288.82 g/mol. Its IUPAC name is 4-[(1S)-1-aminoethyl]-N-[1-(3-chlorophenyl)ethyl]-N-methylaniline.

Molecular Properties

Compound Name4-[(1S)-1-aminoethyl]-N-[1-(3-chlorophenyl)ethyl]-N-methylaniline
PubChem CID63369064
Molecular FormulaC17H21ClN2
Molecular Weight288.82 g/mol
Exact Mass288.14
IUPAC Name4-[(1S)-1-aminoethyl]-N-[1-(3-chlorophenyl)ethyl]-N-methylaniline
SMILESCC(c1cccc(Cl)c1)N(C)c1ccc([C@H](C)N)cc1
InChIInChI=1S/C17H21ClN2/c1-12(19)14-7-9-17(10-8-14)20(3)13(2)15-5-4-6-16(18)11-15/h4-13H,19H2,1-3H3/t12-,13?/m0/s1
InChIKeyLFSDALUDCXRYDV-UEWDXFNNSA-N
XLogP4.56
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.82
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-[(1R)-1-aminoethyl]-N-[1-(2-chlorophenyl)ethyl]-N-methylaniline
CID 78935522
4-[(1S)-1-aminoethyl]-N-[1-(2-chlorophenyl)ethyl]-N-methylaniline
CID 63369336
4-[(1S)-1-aminoethyl]-N-[(3-chlorophenyl)methyl]-N-methylaniline
CID 78934700
4-(bromomethyl)-N-[1-(3-chlorophenyl)ethyl]-N,3-dimethylaniline
CID 107083095
5-[1-(3-chlorophenyl)ethyl-methylamino]-N'-hydroxypyridine-2-carboximidamide
CID 136990635
1-[4-[1-(3-chlorophenyl)ethyl-methylamino]-2-hydroxyphenyl]ethanone
CID 79589980
1-[5-[1-(3-chlorophenyl)ethyl-methylamino]-2-pyridinyl]propan-1-ol
CID 115940456
(1S)-1-[5-[1-(3-chlorophenyl)ethyl-methylamino]-2-pyridinyl]propan-1-ol
CID 103938724
1-[4-(3-chlorophenyl)phenyl]ethanamine
CID 43826632
[3-[1-(3-chlorophenyl)ethyl-methylamino]-5-fluorophenyl]methanol
CID 106529874
1-N-[1-(3-chlorophenyl)ethyl]-4-fluoro-1-N-methylbenzene-1,2-diamine
CID 62980389
2-bromo-1-N-[1-(3-chlorophenyl)ethyl]-1-N-methylbenzene-1,4-diamine
CID 55187118

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-aminoethyl]-N-[1-(3-chlorophenyl)ethyl]-N-methylaniline?
The IUPAC name of 4-[(1S)-1-aminoethyl]-N-[1-(3-chlorophenyl)ethyl]-N-methylaniline (CID 63369064) is 4-[(1S)-1-aminoethyl]-N-[1-(3-chlorophenyl)ethyl]-N-methylaniline.
What is the SMILES notation for 4-[(1S)-1-aminoethyl]-N-[1-(3-chlorophenyl)ethyl]-N-methylaniline?
The canonical SMILES for 4-[(1S)-1-aminoethyl]-N-[1-(3-chlorophenyl)ethyl]-N-methylaniline is CC(c1cccc(Cl)c1)N(C)c1ccc([C@H](C)N)cc1.
What is the InChIKey of 4-[(1S)-1-aminoethyl]-N-[1-(3-chlorophenyl)ethyl]-N-methylaniline?
The InChIKey is LFSDALUDCXRYDV-UEWDXFNNSA-N. The full InChI is InChI=1S/C17H21ClN2/c1-12(19)14-7-9-17(10-8-14)20(3)13(2)15-5-4-6-16(18)11-15/h4-13H,19H2,1-3H3/t12-,13?/m0/s1.
What are the key properties of 4-[(1S)-1-aminoethyl]-N-[1-(3-chlorophenyl)ethyl]-N-methylaniline?
4-[(1S)-1-aminoethyl]-N-[1-(3-chlorophenyl)ethyl]-N-methylaniline has a molecular weight of 288.82 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-aminoethyl]-N-[1-(3-chlorophenyl)ethyl]-N-methylaniline is sourced from PubChem (CID 63369064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).