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

C16H19ClN2 — CID 78934700

IUPAC4-[(1S)-1-aminoethyl]-N-[(3-chlorophenyl)methyl]-N-methylaniline
SMILESC[C@H](N)c1ccc(N(C)Cc2cccc(Cl)c2)cc1
InChIInChI=1S/C16H19ClN2/c1-12(18)14-6-8-16(9-7-14)19(2)11-13-4-3-5-15(17)10-13/h3-10,12H,11,18H2,1-2H3/t12-/m0/s1
InChIKeyFXSNDAXEBASFLZ-LBPRGKRZSA-N
MW274.80 g/mol
LogP4.00
Rot. Bonds4

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

4-[(1S)-1-aminoethyl]-N-[(3-chlorophenyl)methyl]-N-methylaniline (PubChem CID 78934700) has the molecular formula C16H19ClN2 and a molecular weight of 274.80 g/mol. Its IUPAC name is 4-[(1S)-1-aminoethyl]-N-[(3-chlorophenyl)methyl]-N-methylaniline.

Molecular Properties

Compound Name4-[(1S)-1-aminoethyl]-N-[(3-chlorophenyl)methyl]-N-methylaniline
PubChem CID78934700
Molecular FormulaC16H19ClN2
Molecular Weight274.80 g/mol
Exact Mass274.12
IUPAC Name4-[(1S)-1-aminoethyl]-N-[(3-chlorophenyl)methyl]-N-methylaniline
SMILESC[C@H](N)c1ccc(N(C)Cc2cccc(Cl)c2)cc1
InChIInChI=1S/C16H19ClN2/c1-12(18)14-6-8-16(9-7-14)19(2)11-13-4-3-5-15(17)10-13/h3-10,12H,11,18H2,1-2H3/t12-/m0/s1
InChIKeyFXSNDAXEBASFLZ-LBPRGKRZSA-N
XLogP4.00
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.80
LogP ≤ 54.00
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-[(1S)-1-aminoethyl]-N-[(3-fluorophenyl)methyl]-N-methylaniline
CID 28802643
4-N-[(3-chlorophenyl)methyl]-4-N-methylbenzene-1,4-diamine
CID 28895019
4-(aminomethyl)-N-[(3-chlorophenyl)methyl]-N-methylaniline
CID 61413469
4-[(1S)-1-aminoethyl]-N-[1-(3-chlorophenyl)ethyl]-N-methylaniline
CID 63369064
2-[(1S)-1-aminoethyl]-N-[(3-chlorophenyl)methyl]-3-fluoro-N-methylaniline
CID 78934812
4-(1-aminoethyl)-N-[(4-bromophenyl)methyl]-N-methylaniline
CID 61415399
2-chloro-N-[(3-chlorophenyl)methyl]-N-methyl-4-[1-(methylamino)ethyl]aniline
CID 63532231
(1S)-1-[3-chloro-4-[(3-chlorophenyl)methyl-methylamino]phenyl]ethanol
CID 78939961
1-N-[(3-chlorophenyl)methyl]-1-N,3-dimethylbutane-1,2-diamine
CID 61417455
2-chloro-4-[(3-chlorophenyl)methyl-methylamino]benzenecarbothioamide
CID 62948291
4-[(1R)-1-aminoethyl]-N-[(5-chlorothiophen-2-yl)methyl]-N-methylaniline
CID 78934665
1-N-[(3-chlorophenyl)methyl]-1-N-methylbutane-1,3-diamine;dihydrochloride
CID 50988303

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-aminoethyl]-N-[(3-chlorophenyl)methyl]-N-methylaniline?
The IUPAC name of 4-[(1S)-1-aminoethyl]-N-[(3-chlorophenyl)methyl]-N-methylaniline (CID 78934700) is 4-[(1S)-1-aminoethyl]-N-[(3-chlorophenyl)methyl]-N-methylaniline.
What is the SMILES notation for 4-[(1S)-1-aminoethyl]-N-[(3-chlorophenyl)methyl]-N-methylaniline?
The canonical SMILES for 4-[(1S)-1-aminoethyl]-N-[(3-chlorophenyl)methyl]-N-methylaniline is C[C@H](N)c1ccc(N(C)Cc2cccc(Cl)c2)cc1.
What is the InChIKey of 4-[(1S)-1-aminoethyl]-N-[(3-chlorophenyl)methyl]-N-methylaniline?
The InChIKey is FXSNDAXEBASFLZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H19ClN2/c1-12(18)14-6-8-16(9-7-14)19(2)11-13-4-3-5-15(17)10-13/h3-10,12H,11,18H2,1-2H3/t12-/m0/s1.
What are the key properties of 4-[(1S)-1-aminoethyl]-N-[(3-chlorophenyl)methyl]-N-methylaniline?
4-[(1S)-1-aminoethyl]-N-[(3-chlorophenyl)methyl]-N-methylaniline has a molecular weight of 274.80 g/mol, XLogP of 4.00, 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-[(3-chlorophenyl)methyl]-N-methylaniline is sourced from PubChem (CID 78934700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).