4-chloro-N-[[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]methyl]aniline

C18H18ClN3O — CID 20956349

IUPAC4-chloro-N-[[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]methyl]aniline
SMILESCOc1ccc(CNc2ccc(Cl)cc2)cc1Cn1ccnc1
InChIInChI=1S/C18H18ClN3O/c1-23-18-7-2-14(10-15(18)12-22-9-8-20-13-22)11-21-17-5-3-16(19)4-6-17/h2-10,13,21H,11-12H2,1H3
InChIKeyAGODORKOUWLXDR-UHFFFAOYSA-N
MW327.82 g/mol
LogP4.21
Rot. Bonds6

About 4-chloro-N-[[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]methyl]aniline

4-chloro-N-[[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]methyl]aniline (PubChem CID 20956349) has the molecular formula C18H18ClN3O and a molecular weight of 327.82 g/mol. Its IUPAC name is 4-chloro-N-[[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]methyl]aniline.

Molecular Properties

Compound Name4-chloro-N-[[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]methyl]aniline
PubChem CID20956349
Molecular FormulaC18H18ClN3O
Molecular Weight327.82 g/mol
Exact Mass327.11
IUPAC Name4-chloro-N-[[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]methyl]aniline
SMILESCOc1ccc(CNc2ccc(Cl)cc2)cc1Cn1ccnc1
InChIInChI=1S/C18H18ClN3O/c1-23-18-7-2-14(10-15(18)12-22-9-8-20-13-22)11-21-17-5-3-16(19)4-6-17/h2-10,13,21H,11-12H2,1H3
InChIKeyAGODORKOUWLXDR-UHFFFAOYSA-N
XLogP4.21
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.82
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]methyl]aniline?
The IUPAC name of 4-chloro-N-[[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]methyl]aniline (CID 20956349) is 4-chloro-N-[[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]methyl]aniline.
What is the SMILES notation for 4-chloro-N-[[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]methyl]aniline?
The canonical SMILES for 4-chloro-N-[[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]methyl]aniline is COc1ccc(CNc2ccc(Cl)cc2)cc1Cn1ccnc1.
What is the InChIKey of 4-chloro-N-[[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]methyl]aniline?
The InChIKey is AGODORKOUWLXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O/c1-23-18-7-2-14(10-15(18)12-22-9-8-20-13-22)11-21-17-5-3-16(19)4-6-17/h2-10,13,21H,11-12H2,1H3.
What are the key properties of 4-chloro-N-[[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]methyl]aniline?
4-chloro-N-[[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]methyl]aniline has a molecular weight of 327.82 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]methyl]aniline is sourced from PubChem (CID 20956349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).