2-[(S)-amino(thiophen-2-yl)methyl]-4-chloroaniline

C11H11ClN2S — CID 171214226

IUPAC2-[(S)-amino(thiophen-2-yl)methyl]-4-chloroaniline
SMILESNc1ccc(Cl)cc1[C@H](N)c1cccs1
InChIInChI=1S/C11H11ClN2S/c12-7-3-4-9(13)8(6-7)11(14)10-2-1-5-15-10/h1-6,11H,13-14H2/t11-/m0/s1
InChIKeyHYXHTQOYJJQBSL-NSHDSACASA-N
MW238.74 g/mol
LogP3.03
Rot. Bonds2

About 2-[(S)-amino(thiophen-2-yl)methyl]-4-chloroaniline

2-[(S)-amino(thiophen-2-yl)methyl]-4-chloroaniline (PubChem CID 171214226) has the molecular formula C11H11ClN2S and a molecular weight of 238.74 g/mol. Its IUPAC name is 2-[(S)-amino(thiophen-2-yl)methyl]-4-chloroaniline.

Molecular Properties

Compound Name2-[(S)-amino(thiophen-2-yl)methyl]-4-chloroaniline
PubChem CID171214226
Molecular FormulaC11H11ClN2S
Molecular Weight238.74 g/mol
Exact Mass238.03
IUPAC Name2-[(S)-amino(thiophen-2-yl)methyl]-4-chloroaniline
SMILESNc1ccc(Cl)cc1[C@H](N)c1cccs1
InChIInChI=1S/C11H11ClN2S/c12-7-3-4-9(13)8(6-7)11(14)10-2-1-5-15-10/h1-6,11H,13-14H2/t11-/m0/s1
InChIKeyHYXHTQOYJJQBSL-NSHDSACASA-N
XLogP3.03
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.74
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(R)-amino(thiophen-2-yl)methyl]-4-chlorophenol;hydrochloride
CID 171217144
2-[(R)-amino(thiophen-2-yl)methyl]-4-chloro-6-fluorophenol
CID 131418873
2-[(S)-amino-(2-fluorophenyl)methyl]-4-chloroaniline
CID 147690972
(S)-(3,5-dichlorophenyl)-thiophen-2-ylmethanamine;hydrochloride
CID 171202537
(S)-(2-chloro-3-fluorophenyl)-thiophen-2-ylmethanamine
CID 171203052
(R)-(5-bromo-2-chlorophenyl)-thiophen-2-ylmethanamine
CID 171223566
dithiophen-2-ylmethanamine;hydroiodide
CID 175262247
(2-fluorophenyl)-thiophen-2-ylmethanamine
CID 43186746
(S)-(2,6-dichlorophenyl)-thiophen-2-ylmethanamine;hydrochloride
CID 171197939
(S)-thiophen-2-yl-(2,3,4-trifluorophenyl)methanamine;hydrochloride
CID 171205796
2-[(1R)-1-aminoethyl]-4-chloroaniline;hydrochloride
CID 171214203
(R)-(2,4-difluorophenyl)-thiophen-2-ylmethanamine;hydrochloride
CID 171218565

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-amino(thiophen-2-yl)methyl]-4-chloroaniline?
The IUPAC name of 2-[(S)-amino(thiophen-2-yl)methyl]-4-chloroaniline (CID 171214226) is 2-[(S)-amino(thiophen-2-yl)methyl]-4-chloroaniline.
What is the SMILES notation for 2-[(S)-amino(thiophen-2-yl)methyl]-4-chloroaniline?
The canonical SMILES for 2-[(S)-amino(thiophen-2-yl)methyl]-4-chloroaniline is Nc1ccc(Cl)cc1[C@H](N)c1cccs1.
What is the InChIKey of 2-[(S)-amino(thiophen-2-yl)methyl]-4-chloroaniline?
The InChIKey is HYXHTQOYJJQBSL-NSHDSACASA-N. The full InChI is InChI=1S/C11H11ClN2S/c12-7-3-4-9(13)8(6-7)11(14)10-2-1-5-15-10/h1-6,11H,13-14H2/t11-/m0/s1.
What are the key properties of 2-[(S)-amino(thiophen-2-yl)methyl]-4-chloroaniline?
2-[(S)-amino(thiophen-2-yl)methyl]-4-chloroaniline has a molecular weight of 238.74 g/mol, XLogP of 3.03, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-amino(thiophen-2-yl)methyl]-4-chloroaniline is sourced from PubChem (CID 171214226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).