2-[2-(3-chlorophenyl)-2-methoxyethyl]-1H-imidazole;N-(1-phenylethyl)-1H-imidazol-2-amine;N-(1-phenylpropyl)-1H-imidazol-2-amine

C35H41ClN8O — CID 159668663

IUPAC2-[2-(3-chlorophenyl)-2-methoxyethyl]-1H-imidazole;N-(1-phenylethyl)-1H-imidazol-2-amine;N-(1-phenylpropyl)-1H-imidazol-2-amine
SMILESCC(Nc1ncc[nH]1)c1ccccc1.CCC(Nc1ncc[nH]1)c1ccccc1.COC(Cc1ncc[nH]1)c1cccc(Cl)c1
InChIInChI=1S/C12H13ClN2O.C12H15N3.C11H13N3/c1-16-11(8-12-14-5-6-15-12)9-3-2-4-10(13)7-9;1-2-11(10-6-4-3-5-7-10)15-12-13-8-9-14-12;1-9(10-5-3-2-4-6-10)14-11-12-7-8-13-11/h2-7,11H,8H2,1H3,(H,14,15);3-9,11H,2H2,1H3,(H2,13,14,15);2-9H,1H3,(H2,12,13,14)
InChIKeyMTSWHGIQUHMJTB-UHFFFAOYSA-N
MW625.22 g/mol
LogP8.55
Rot. Bonds11

About 2-[2-(3-chlorophenyl)-2-methoxyethyl]-1H-imidazole;N-(1-phenylethyl)-1H-imidazol-2-amine;N-(1-phenylpropyl)-1H-imidazol-2-amine

2-[2-(3-chlorophenyl)-2-methoxyethyl]-1H-imidazole;N-(1-phenylethyl)-1H-imidazol-2-amine;N-(1-phenylpropyl)-1H-imidazol-2-amine (PubChem CID 159668663) has the molecular formula C35H41ClN8O and a molecular weight of 625.22 g/mol. Its IUPAC name is 2-[2-(3-chlorophenyl)-2-methoxyethyl]-1H-imidazole;N-(1-phenylethyl)-1H-imidazol-2-amine;N-(1-phenylpropyl)-1H-imidazol-2-amine.

Molecular Properties

Compound Name2-[2-(3-chlorophenyl)-2-methoxyethyl]-1H-imidazole;N-(1-phenylethyl)-1H-imidazol-2-amine;N-(1-phenylpropyl)-1H-imidazol-2-amine
PubChem CID159668663
Molecular FormulaC35H41ClN8O
Molecular Weight625.22 g/mol
Exact Mass624.31
IUPAC Name2-[2-(3-chlorophenyl)-2-methoxyethyl]-1H-imidazole;N-(1-phenylethyl)-1H-imidazol-2-amine;N-(1-phenylpropyl)-1H-imidazol-2-amine
SMILESCC(Nc1ncc[nH]1)c1ccccc1.CCC(Nc1ncc[nH]1)c1ccccc1.COC(Cc1ncc[nH]1)c1cccc(Cl)c1
InChIInChI=1S/C12H13ClN2O.C12H15N3.C11H13N3/c1-16-11(8-12-14-5-6-15-12)9-3-2-4-10(13)7-9;1-2-11(10-6-4-3-5-7-10)15-12-13-8-9-14-12;1-9(10-5-3-2-4-6-10)14-11-12-7-8-13-11/h2-7,11H,8H2,1H3,(H,14,15);3-9,11H,2H2,1H3,(H2,13,14,15);2-9H,1H3,(H2,12,13,14)
InChIKeyMTSWHGIQUHMJTB-UHFFFAOYSA-N
XLogP8.55
TPSA119.33 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.22
LogP ≤ 58.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(3-chlorophenyl)-2-(1H-imidazol-2-yl)ethyl]propan-1-amine
CID 43498055
2-[2-chloro-2-(3-chlorophenyl)ethyl]-1H-imidazole
CID 61086064
N-[(1R)-1-(3-chlorophenyl)ethyl]-1-phenylpropan-1-amine
CID 81366125
2-(2-bromo-4-methyl-3-phenylhexyl)-1H-imidazole
CID 61097781
N-[2-(1H-imidazol-2-yl)-1-phenylethyl]propanamide
CID 17498145
N-ethyl-1-(1H-imidazol-2-yl)-4-methyl-3-phenylhexan-2-amine
CID 43493378
(1S)-N-[2-(1H-imidazol-2-yl)ethyl]-1-phenylethanamine
CID 167885469
CID 88515189
CID 88515189
1-(3-chlorophenyl)-N-(2-phenylpropyl)propan-1-amine
CID 43096371
1-(3-chlorophenyl)-N-[1-(3-chlorophenyl)ethyl]propan-1-amine
CID 43103044
N-(1H-imidazol-2-ylmethyl)-2-methoxy-1-phenylethanamine
CID 113235607
N-[1-(3-chlorophenyl)propyl]-2-methoxyaniline
CID 43109420

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chlorophenyl)-2-methoxyethyl]-1H-imidazole;N-(1-phenylethyl)-1H-imidazol-2-amine;N-(1-phenylpropyl)-1H-imidazol-2-amine?
The IUPAC name of 2-[2-(3-chlorophenyl)-2-methoxyethyl]-1H-imidazole;N-(1-phenylethyl)-1H-imidazol-2-amine;N-(1-phenylpropyl)-1H-imidazol-2-amine (CID 159668663) is 2-[2-(3-chlorophenyl)-2-methoxyethyl]-1H-imidazole;N-(1-phenylethyl)-1H-imidazol-2-amine;N-(1-phenylpropyl)-1H-imidazol-2-amine.
What is the SMILES notation for 2-[2-(3-chlorophenyl)-2-methoxyethyl]-1H-imidazole;N-(1-phenylethyl)-1H-imidazol-2-amine;N-(1-phenylpropyl)-1H-imidazol-2-amine?
The canonical SMILES for 2-[2-(3-chlorophenyl)-2-methoxyethyl]-1H-imidazole;N-(1-phenylethyl)-1H-imidazol-2-amine;N-(1-phenylpropyl)-1H-imidazol-2-amine is CC(Nc1ncc[nH]1)c1ccccc1.CCC(Nc1ncc[nH]1)c1ccccc1.COC(Cc1ncc[nH]1)c1cccc(Cl)c1.
What is the InChIKey of 2-[2-(3-chlorophenyl)-2-methoxyethyl]-1H-imidazole;N-(1-phenylethyl)-1H-imidazol-2-amine;N-(1-phenylpropyl)-1H-imidazol-2-amine?
The InChIKey is MTSWHGIQUHMJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O.C12H15N3.C11H13N3/c1-16-11(8-12-14-5-6-15-12)9-3-2-4-10(13)7-9;1-2-11(10-6-4-3-5-7-10)15-12-13-8-9-14-12;1-9(10-5-3-2-4-6-10)14-11-12-7-8-13-11/h2-7,11H,8H2,1H3,(H,14,15);3-9,11H,2H2,1H3,(H2,13,14,15);2-9H,1H3,(H2,12,13,14).
What are the key properties of 2-[2-(3-chlorophenyl)-2-methoxyethyl]-1H-imidazole;N-(1-phenylethyl)-1H-imidazol-2-amine;N-(1-phenylpropyl)-1H-imidazol-2-amine?
2-[2-(3-chlorophenyl)-2-methoxyethyl]-1H-imidazole;N-(1-phenylethyl)-1H-imidazol-2-amine;N-(1-phenylpropyl)-1H-imidazol-2-amine has a molecular weight of 625.22 g/mol, XLogP of 8.55, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chlorophenyl)-2-methoxyethyl]-1H-imidazole;N-(1-phenylethyl)-1H-imidazol-2-amine;N-(1-phenylpropyl)-1H-imidazol-2-amine is sourced from PubChem (CID 159668663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).