(1S)-1-[1-(4-chloro-3-methoxyphenyl)imidazol-4-yl]ethanamine

C12H14ClN3O — CID 130469639

IUPAC(1S)-1-[1-(4-chloro-3-methoxyphenyl)imidazol-4-yl]ethanamine
SMILESCOc1cc(-n2cnc([C@H](C)N)c2)ccc1Cl
InChIInChI=1S/C12H14ClN3O/c1-8(14)11-6-16(7-15-11)9-3-4-10(13)12(5-9)17-2/h3-8H,14H2,1-2H3/t8-/m0/s1
InChIKeyJTTWCINFWFDRAF-QMMMGPOBSA-N
MW251.72 g/mol
LogP2.55
Rot. Bonds3

About (1S)-1-[1-(4-chloro-3-methoxyphenyl)imidazol-4-yl]ethanamine

(1S)-1-[1-(4-chloro-3-methoxyphenyl)imidazol-4-yl]ethanamine (PubChem CID 130469639) has the molecular formula C12H14ClN3O and a molecular weight of 251.72 g/mol. Its IUPAC name is (1S)-1-[1-(4-chloro-3-methoxyphenyl)imidazol-4-yl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[1-(4-chloro-3-methoxyphenyl)imidazol-4-yl]ethanamine
PubChem CID130469639
Molecular FormulaC12H14ClN3O
Molecular Weight251.72 g/mol
Exact Mass251.08
IUPAC Name(1S)-1-[1-(4-chloro-3-methoxyphenyl)imidazol-4-yl]ethanamine
SMILESCOc1cc(-n2cnc([C@H](C)N)c2)ccc1Cl
InChIInChI=1S/C12H14ClN3O/c1-8(14)11-6-16(7-15-11)9-3-4-10(13)12(5-9)17-2/h3-8H,14H2,1-2H3/t8-/m0/s1
InChIKeyJTTWCINFWFDRAF-QMMMGPOBSA-N
XLogP2.55
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.72
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethanamine
CID 154960636
(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethanamine
CID 130469846
1-[1-(4-chloro-2-fluorophenyl)imidazol-4-yl]ethanamine
CID 134263748
1-(4-chloro-3-methoxyphenyl)benzimidazol-5-amine
CID 107623243
1-(4-chloro-3-methoxyphenyl)tetrazol-5-amine
CID 107623543
1-(3,4-dimethoxyphenyl)-4-nitroimidazole
CID 53231877
(4-chloro-3-methoxyphenyl)-(4-propan-2-ylphenyl)methanamine
CID 79700112
1-chloro-4-(4-chloro-3-methoxyphenyl)-2-methoxybenzene
CID 800758
1-(5-chloro-8-methoxy-4-methylquinolin-2-yl)ethanamine
CID 82575794
methyl (3R)-3-[1-(3-chlorophenyl)imidazol-4-yl]butanoate
CID 174524375
1-(4-chloro-3-methoxyphenyl)-2,3-dimethylbutan-1-amine
CID 105007097
1-(4-chloro-3-methoxyphenyl)-4-methylpiperazine
CID 143061679

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[1-(4-chloro-3-methoxyphenyl)imidazol-4-yl]ethanamine?
The IUPAC name of (1S)-1-[1-(4-chloro-3-methoxyphenyl)imidazol-4-yl]ethanamine (CID 130469639) is (1S)-1-[1-(4-chloro-3-methoxyphenyl)imidazol-4-yl]ethanamine.
What is the SMILES notation for (1S)-1-[1-(4-chloro-3-methoxyphenyl)imidazol-4-yl]ethanamine?
The canonical SMILES for (1S)-1-[1-(4-chloro-3-methoxyphenyl)imidazol-4-yl]ethanamine is COc1cc(-n2cnc([C@H](C)N)c2)ccc1Cl.
What is the InChIKey of (1S)-1-[1-(4-chloro-3-methoxyphenyl)imidazol-4-yl]ethanamine?
The InChIKey is JTTWCINFWFDRAF-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H14ClN3O/c1-8(14)11-6-16(7-15-11)9-3-4-10(13)12(5-9)17-2/h3-8H,14H2,1-2H3/t8-/m0/s1.
What are the key properties of (1S)-1-[1-(4-chloro-3-methoxyphenyl)imidazol-4-yl]ethanamine?
(1S)-1-[1-(4-chloro-3-methoxyphenyl)imidazol-4-yl]ethanamine has a molecular weight of 251.72 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[1-(4-chloro-3-methoxyphenyl)imidazol-4-yl]ethanamine is sourced from PubChem (CID 130469639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).