(1R)-N'-[(5-chlorothiophen-2-yl)methyl]-N'-methyl-1-phenylethane-1,2-diamine

C14H17ClN2S — CID 112736530

IUPAC(1R)-N'-[(5-chlorothiophen-2-yl)methyl]-N'-methyl-1-phenylethane-1,2-diamine
SMILESCN(Cc1ccc(Cl)s1)C[C@H](N)c1ccccc1
InChIInChI=1S/C14H17ClN2S/c1-17(9-12-7-8-14(15)18-12)10-13(16)11-5-3-2-4-6-11/h2-8,13H,9-10,16H2,1H3/t13-/m0/s1
InChIKeyXNRBTVNGIUIVAK-ZDUSSCGKSA-N
MW280.82 g/mol
LogP3.53
Rot. Bonds5

About (1R)-N'-[(5-chlorothiophen-2-yl)methyl]-N'-methyl-1-phenylethane-1,2-diamine

(1R)-N'-[(5-chlorothiophen-2-yl)methyl]-N'-methyl-1-phenylethane-1,2-diamine (PubChem CID 112736530) has the molecular formula C14H17ClN2S and a molecular weight of 280.82 g/mol. Its IUPAC name is (1R)-N'-[(5-chlorothiophen-2-yl)methyl]-N'-methyl-1-phenylethane-1,2-diamine.

Molecular Properties

Compound Name(1R)-N'-[(5-chlorothiophen-2-yl)methyl]-N'-methyl-1-phenylethane-1,2-diamine
PubChem CID112736530
Molecular FormulaC14H17ClN2S
Molecular Weight280.82 g/mol
Exact Mass280.08
IUPAC Name(1R)-N'-[(5-chlorothiophen-2-yl)methyl]-N'-methyl-1-phenylethane-1,2-diamine
SMILESCN(Cc1ccc(Cl)s1)C[C@H](N)c1ccccc1
InChIInChI=1S/C14H17ClN2S/c1-17(9-12-7-8-14(15)18-12)10-13(16)11-5-3-2-4-6-11/h2-8,13H,9-10,16H2,1H3/t13-/m0/s1
InChIKeyXNRBTVNGIUIVAK-ZDUSSCGKSA-N
XLogP3.53
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.82
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N'-[(5-chlorothiophen-2-yl)methyl]-N'-methyl-2-phenylpropane-1,3-diamine
CID 61438822
1-N-[(5-chlorothiophen-2-yl)methyl]-1-N,3,3-trimethylbutane-1,2-diamine
CID 112555955
1-N-[(5-chlorothiophen-2-yl)methyl]-1-N-methyl-1-phenylpropane-1,2-diamine
CID 55017456
N'-[(5-chlorothiophen-2-yl)methyl]-N'-methyl-2-propan-2-ylpropane-1,3-diamine
CID 65232938
4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-methylbutanoic acid
CID 115220002
N'-(furan-2-ylmethyl)-N'-methyl-1-phenylethane-1,2-diamine
CID 43527008
2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-phenylacetic acid
CID 61441934
3-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(2-fluorophenyl)-2-methylpropan-1-ol
CID 115997096
2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N-[(1S)-1-phenylethyl]acetamide
CID 9294268
1-(5-chlorothiophen-2-yl)-N-(hydrazinylmethyl)-N-methylmethanamine
CID 115260926
N'-benzyl-N'-methyl-1-(4-propan-2-ylphenyl)ethane-1,2-diamine
CID 43420040
3-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-(methylamino)propanoic acid
CID 115256176

Frequently Asked Questions

What is the IUPAC name of (1R)-N'-[(5-chlorothiophen-2-yl)methyl]-N'-methyl-1-phenylethane-1,2-diamine?
The IUPAC name of (1R)-N'-[(5-chlorothiophen-2-yl)methyl]-N'-methyl-1-phenylethane-1,2-diamine (CID 112736530) is (1R)-N'-[(5-chlorothiophen-2-yl)methyl]-N'-methyl-1-phenylethane-1,2-diamine.
What is the SMILES notation for (1R)-N'-[(5-chlorothiophen-2-yl)methyl]-N'-methyl-1-phenylethane-1,2-diamine?
The canonical SMILES for (1R)-N'-[(5-chlorothiophen-2-yl)methyl]-N'-methyl-1-phenylethane-1,2-diamine is CN(Cc1ccc(Cl)s1)C[C@H](N)c1ccccc1.
What is the InChIKey of (1R)-N'-[(5-chlorothiophen-2-yl)methyl]-N'-methyl-1-phenylethane-1,2-diamine?
The InChIKey is XNRBTVNGIUIVAK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H17ClN2S/c1-17(9-12-7-8-14(15)18-12)10-13(16)11-5-3-2-4-6-11/h2-8,13H,9-10,16H2,1H3/t13-/m0/s1.
What are the key properties of (1R)-N'-[(5-chlorothiophen-2-yl)methyl]-N'-methyl-1-phenylethane-1,2-diamine?
(1R)-N'-[(5-chlorothiophen-2-yl)methyl]-N'-methyl-1-phenylethane-1,2-diamine has a molecular weight of 280.82 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N'-[(5-chlorothiophen-2-yl)methyl]-N'-methyl-1-phenylethane-1,2-diamine is sourced from PubChem (CID 112736530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).