(1S)-1-(4-chlorophenyl)-N-(1H-imidazol-5-ylmethyl)ethanamine

C12H14ClN3 — CID 81353258

IUPAC(1S)-1-(4-chlorophenyl)-N-(1H-imidazol-5-ylmethyl)ethanamine
SMILESC[C@H](NCc1cnc[nH]1)c1ccc(Cl)cc1
InChIInChI=1S/C12H14ClN3/c1-9(10-2-4-11(13)5-3-10)15-7-12-6-14-8-16-12/h2-6,8-9,15H,7H2,1H3,(H,14,16)/t9-/m0/s1
InChIKeyTXBJHEADMUEMHJ-VIFPVBQESA-N
MW235.72 g/mol
LogP2.91
Rot. Bonds4

About (1S)-1-(4-chlorophenyl)-N-(1H-imidazol-5-ylmethyl)ethanamine

(1S)-1-(4-chlorophenyl)-N-(1H-imidazol-5-ylmethyl)ethanamine (PubChem CID 81353258) has the molecular formula C12H14ClN3 and a molecular weight of 235.72 g/mol. Its IUPAC name is (1S)-1-(4-chlorophenyl)-N-(1H-imidazol-5-ylmethyl)ethanamine.

Molecular Properties

Compound Name(1S)-1-(4-chlorophenyl)-N-(1H-imidazol-5-ylmethyl)ethanamine
PubChem CID81353258
Molecular FormulaC12H14ClN3
Molecular Weight235.72 g/mol
Exact Mass235.09
IUPAC Name(1S)-1-(4-chlorophenyl)-N-(1H-imidazol-5-ylmethyl)ethanamine
SMILESC[C@H](NCc1cnc[nH]1)c1ccc(Cl)cc1
InChIInChI=1S/C12H14ClN3/c1-9(10-2-4-11(13)5-3-10)15-7-12-6-14-8-16-12/h2-6,8-9,15H,7H2,1H3,(H,14,16)/t9-/m0/s1
InChIKeyTXBJHEADMUEMHJ-VIFPVBQESA-N
XLogP2.91
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.72
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-chlorophenyl)-N-(1H-imidazol-5-ylmethyl)-2-methylpropan-1-amine
CID 55109309
(1R)-N-(1H-imidazol-5-ylmethyl)-1-phenylethanamine
CID 63714042
1-(3-chlorophenyl)-N-(1H-imidazol-5-ylmethyl)ethanamine
CID 62761205
(1R)-1-(3-chlorophenyl)-N-(1H-imidazol-5-ylmethyl)ethanamine
CID 81366280
4-[1-(1H-imidazol-5-ylmethylamino)ethyl]benzonitrile
CID 62762285
1-(2,6-dichloro-3-fluorophenyl)-N-(1H-imidazol-5-ylmethyl)ethanamine
CID 63001802
1-[4-(difluoromethoxy)phenyl]-N-(1H-imidazol-5-ylmethyl)ethanamine
CID 62998835
1-(3,4-dimethoxyphenyl)-N-(1H-imidazol-5-ylmethyl)ethanamine
CID 55109973
1-(2,5-difluorophenyl)-N-(1H-imidazol-5-ylmethyl)ethanamine
CID 62762989
3-[1-(1H-imidazol-5-ylmethylamino)ethyl]phenol
CID 62761945
1-(2,4-dichloro-5-fluorophenyl)-N-(1H-imidazol-5-ylmethyl)ethanamine
CID 62999160
N-[2-(1H-imidazol-5-yl)ethyl]-1-[4-(2-methylpropyl)phenyl]ethanamine
CID 65230680

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-chlorophenyl)-N-(1H-imidazol-5-ylmethyl)ethanamine?
The IUPAC name of (1S)-1-(4-chlorophenyl)-N-(1H-imidazol-5-ylmethyl)ethanamine (CID 81353258) is (1S)-1-(4-chlorophenyl)-N-(1H-imidazol-5-ylmethyl)ethanamine.
What is the SMILES notation for (1S)-1-(4-chlorophenyl)-N-(1H-imidazol-5-ylmethyl)ethanamine?
The canonical SMILES for (1S)-1-(4-chlorophenyl)-N-(1H-imidazol-5-ylmethyl)ethanamine is C[C@H](NCc1cnc[nH]1)c1ccc(Cl)cc1.
What is the InChIKey of (1S)-1-(4-chlorophenyl)-N-(1H-imidazol-5-ylmethyl)ethanamine?
The InChIKey is TXBJHEADMUEMHJ-VIFPVBQESA-N. The full InChI is InChI=1S/C12H14ClN3/c1-9(10-2-4-11(13)5-3-10)15-7-12-6-14-8-16-12/h2-6,8-9,15H,7H2,1H3,(H,14,16)/t9-/m0/s1.
What are the key properties of (1S)-1-(4-chlorophenyl)-N-(1H-imidazol-5-ylmethyl)ethanamine?
(1S)-1-(4-chlorophenyl)-N-(1H-imidazol-5-ylmethyl)ethanamine has a molecular weight of 235.72 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-chlorophenyl)-N-(1H-imidazol-5-ylmethyl)ethanamine is sourced from PubChem (CID 81353258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).