(2S)-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-2-methylsulfanylpropan-1-amine

C15H21N3S — CID 97107459

IUPAC(2S)-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-2-methylsulfanylpropan-1-amine
SMILESCS[C@@H](C)CN[C@H](C)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C15H21N3S/c1-12(19-3)10-17-13(2)14-4-6-15(7-5-14)18-9-8-16-11-18/h4-9,11-13,17H,10H2,1-3H3/t12-,13+/m0/s1
InChIKeyMZECFSQOFSRDDI-QWHCGFSZSA-N
MW275.42 g/mol
LogP3.27
Rot. Bonds6

About (2S)-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-2-methylsulfanylpropan-1-amine

(2S)-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-2-methylsulfanylpropan-1-amine (PubChem CID 97107459) has the molecular formula C15H21N3S and a molecular weight of 275.42 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-2-methylsulfanylpropan-1-amine.

Molecular Properties

Compound Name(2S)-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-2-methylsulfanylpropan-1-amine
PubChem CID97107459
Molecular FormulaC15H21N3S
Molecular Weight275.42 g/mol
Exact Mass275.15
IUPAC Name(2S)-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-2-methylsulfanylpropan-1-amine
SMILESCS[C@@H](C)CN[C@H](C)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C15H21N3S/c1-12(19-3)10-17-13(2)14-4-6-15(7-5-14)18-9-8-16-11-18/h4-9,11-13,17H,10H2,1-3H3/t12-,13+/m0/s1
InChIKeyMZECFSQOFSRDDI-QWHCGFSZSA-N
XLogP3.27
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-difluoro-N-[1-(4-imidazol-1-ylphenyl)ethyl]ethanamine
CID 113303609
N-[1-(4-imidazol-1-ylphenyl)ethyl]-2,2-dimethoxyethanamine
CID 60815706
1-[1-(4-imidazol-1-ylphenyl)ethylamino]-4-methylpentan-2-ol
CID 103779743
1,1-difluoro-3-[1-(4-imidazol-1-ylphenyl)ethylamino]propan-2-ol
CID 103787996
1-(4-imidazol-1-ylphenyl)-N-(2-methoxyethyl)ethanamine
CID 43200664
1-(4-imidazol-1-ylphenyl)-N-[(1-methylcyclopropyl)methyl]ethanamine
CID 103902853
N-[1-(4-imidazol-1-ylphenyl)ethyl]-3-methoxypropan-1-amine
CID 43205176
2-[[[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]amino]methyl]phenol
CID 95300346
1-(4-imidazol-1-ylphenyl)-N-[(1-methylpyrazol-3-yl)methyl]ethanamine
CID 78919895
1-(4-imidazol-1-ylphenyl)-N-(1,3-thiazol-5-ylmethyl)ethanamine
CID 115731986
3-ethoxy-N-[1-(4-imidazol-1-ylphenyl)ethyl]propan-1-amine
CID 43201587
1-(4-imidazol-1-ylphenyl)-N-[(2,4,5-trimethylphenyl)methyl]ethanamine
CID 55378386

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-2-methylsulfanylpropan-1-amine?
The IUPAC name of (2S)-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-2-methylsulfanylpropan-1-amine (CID 97107459) is (2S)-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-2-methylsulfanylpropan-1-amine.
What is the SMILES notation for (2S)-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-2-methylsulfanylpropan-1-amine?
The canonical SMILES for (2S)-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-2-methylsulfanylpropan-1-amine is CS[C@@H](C)CN[C@H](C)c1ccc(-n2ccnc2)cc1.
What is the InChIKey of (2S)-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-2-methylsulfanylpropan-1-amine?
The InChIKey is MZECFSQOFSRDDI-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H21N3S/c1-12(19-3)10-17-13(2)14-4-6-15(7-5-14)18-9-8-16-11-18/h4-9,11-13,17H,10H2,1-3H3/t12-,13+/m0/s1.
What are the key properties of (2S)-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-2-methylsulfanylpropan-1-amine?
(2S)-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-2-methylsulfanylpropan-1-amine has a molecular weight of 275.42 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-2-methylsulfanylpropan-1-amine is sourced from PubChem (CID 97107459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).