4-chloro-2-[(2S)-2-(methylamino)-2-phenylethyl]aniline

C15H17ClN2 — CID 96589066

IUPAC4-chloro-2-[(2S)-2-(methylamino)-2-phenylethyl]aniline
SMILESCN[C@@H](Cc1cc(Cl)ccc1N)c1ccccc1
InChIInChI=1S/C15H17ClN2/c1-18-15(11-5-3-2-4-6-11)10-12-9-13(16)7-8-14(12)17/h2-9,15,18H,10,17H2,1H3/t15-/m0/s1
InChIKeyHVZXNMPJCQSSBP-HNNXBMFYSA-N
MW260.77 g/mol
LogP3.43
Rot. Bonds4

About 4-chloro-2-[(2S)-2-(methylamino)-2-phenylethyl]aniline

4-chloro-2-[(2S)-2-(methylamino)-2-phenylethyl]aniline (PubChem CID 96589066) has the molecular formula C15H17ClN2 and a molecular weight of 260.77 g/mol. Its IUPAC name is 4-chloro-2-[(2S)-2-(methylamino)-2-phenylethyl]aniline.

Molecular Properties

Compound Name4-chloro-2-[(2S)-2-(methylamino)-2-phenylethyl]aniline
PubChem CID96589066
Molecular FormulaC15H17ClN2
Molecular Weight260.77 g/mol
Exact Mass260.11
IUPAC Name4-chloro-2-[(2S)-2-(methylamino)-2-phenylethyl]aniline
SMILESCN[C@@H](Cc1cc(Cl)ccc1N)c1ccccc1
InChIInChI=1S/C15H17ClN2/c1-18-15(11-5-3-2-4-6-11)10-12-9-13(16)7-8-14(12)17/h2-9,15,18H,10,17H2,1H3/t15-/m0/s1
InChIKeyHVZXNMPJCQSSBP-HNNXBMFYSA-N
XLogP3.43
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.77
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[(2R)-2-(4-chlorophenyl)-2-(methylamino)ethyl]aniline
CID 125466322
2-(2-chloro-3-fluorophenyl)-N-methyl-1-phenylethanamine
CID 112653601
2-(2-bromophenyl)-1-(4-chlorophenyl)-N-methylethanamine
CID 60817908
2-(2,5-dichlorophenyl)-1-(4-iodophenyl)-N-methylethanamine
CID 115863090
[2-(2,4-dichlorophenyl)-1-phenylethyl]hydrazine
CID 105199352
1-(3-chlorophenyl)-2-(4-chlorophenyl)-N-methylethanamine
CID 60818995
2-(5-chloro-2-fluorophenyl)-1-(2-fluorophenyl)-N-methylethanamine
CID 103048641
[2-(4-chloro-2-fluorophenyl)-1-phenylethyl]hydrazine
CID 105199286
4-chloro-2-(methylaminomethyl)aniline
CID 21064005
2-(2-bromophenyl)-N-methyl-1-phenylethanamine
CID 60820242
2-(5-chloro-3-fluoro-2-pyridinyl)-N-methyl-1-phenylethanamine
CID 79734364
2-(5-chloro-2-fluorophenyl)-1-(2-chlorophenyl)-N-methylethanamine
CID 103048581

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(2S)-2-(methylamino)-2-phenylethyl]aniline?
The IUPAC name of 4-chloro-2-[(2S)-2-(methylamino)-2-phenylethyl]aniline (CID 96589066) is 4-chloro-2-[(2S)-2-(methylamino)-2-phenylethyl]aniline.
What is the SMILES notation for 4-chloro-2-[(2S)-2-(methylamino)-2-phenylethyl]aniline?
The canonical SMILES for 4-chloro-2-[(2S)-2-(methylamino)-2-phenylethyl]aniline is CN[C@@H](Cc1cc(Cl)ccc1N)c1ccccc1.
What is the InChIKey of 4-chloro-2-[(2S)-2-(methylamino)-2-phenylethyl]aniline?
The InChIKey is HVZXNMPJCQSSBP-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H17ClN2/c1-18-15(11-5-3-2-4-6-11)10-12-9-13(16)7-8-14(12)17/h2-9,15,18H,10,17H2,1H3/t15-/m0/s1.
What are the key properties of 4-chloro-2-[(2S)-2-(methylamino)-2-phenylethyl]aniline?
4-chloro-2-[(2S)-2-(methylamino)-2-phenylethyl]aniline has a molecular weight of 260.77 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(2S)-2-(methylamino)-2-phenylethyl]aniline is sourced from PubChem (CID 96589066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).