1-(3-bromophenyl)-N-[[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]methyl]methanamine

C19H20BrN3O — CID 20956367

IUPAC1-(3-bromophenyl)-N-[[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]methyl]methanamine
SMILESCOc1ccc(CNCc2cccc(Br)c2)cc1Cn1ccnc1
InChIInChI=1S/C19H20BrN3O/c1-24-19-6-5-16(9-17(19)13-23-8-7-21-14-23)12-22-11-15-3-2-4-18(20)10-15/h2-10,14,22H,11-13H2,1H3
InChIKeyQKCOGFOHGQAWOV-UHFFFAOYSA-N
MW386.29 g/mol
LogP3.99
Rot. Bonds7

About 1-(3-bromophenyl)-N-[[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]methyl]methanamine

1-(3-bromophenyl)-N-[[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]methyl]methanamine (PubChem CID 20956367) has the molecular formula C19H20BrN3O and a molecular weight of 386.29 g/mol. Its IUPAC name is 1-(3-bromophenyl)-N-[[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]methyl]methanamine.

Molecular Properties

Compound Name1-(3-bromophenyl)-N-[[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]methyl]methanamine
PubChem CID20956367
Molecular FormulaC19H20BrN3O
Molecular Weight386.29 g/mol
Exact Mass385.08
IUPAC Name1-(3-bromophenyl)-N-[[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]methyl]methanamine
SMILESCOc1ccc(CNCc2cccc(Br)c2)cc1Cn1ccnc1
InChIInChI=1S/C19H20BrN3O/c1-24-19-6-5-16(9-17(19)13-23-8-7-21-14-23)12-22-11-15-3-2-4-18(20)10-15/h2-10,14,22H,11-13H2,1H3
InChIKeyQKCOGFOHGQAWOV-UHFFFAOYSA-N
XLogP3.99
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.29
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}

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Related Compounds

N-[[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]methyl]-4-methoxyaniline
CID 20956347
N-[(5-bromo-2-methoxyphenyl)methyl]-1-(3-bromophenyl)methanamine
CID 61400743
5-[[[4-(imidazol-1-ylmethyl)phenyl]methylamino]methyl]-2-methoxyphenol;hydrochloride
CID 51114924
1-[(2,5-dimethoxyphenyl)methyl]imidazole
CID 82079239
3-(imidazol-1-ylmethyl)-4-methoxybenzaldehyde chloride
CID 53350504
1-[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]ethanone
CID 43233068
1-(3-bromophenyl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]methanamine
CID 61400837
3-imidazol-1-yl-N-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methyl]propan-1-amine
CID 17216138
4-[[(3-bromophenyl)methylamino]methyl]-2-methoxyphenol
CID 61400923
N-[[4-fluoro-3-(imidazol-1-ylmethyl)phenyl]methyl]ethanamine
CID 107456470
N-[[4-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methyl]ethanamine
CID 61494612
1-[3-bromo-4-(imidazol-1-ylmethyl)phenyl]-N-methylmethanamine
CID 102772106

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-N-[[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]methyl]methanamine?
The IUPAC name of 1-(3-bromophenyl)-N-[[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]methyl]methanamine (CID 20956367) is 1-(3-bromophenyl)-N-[[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]methyl]methanamine.
What is the SMILES notation for 1-(3-bromophenyl)-N-[[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]methyl]methanamine?
The canonical SMILES for 1-(3-bromophenyl)-N-[[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]methyl]methanamine is COc1ccc(CNCc2cccc(Br)c2)cc1Cn1ccnc1.
What is the InChIKey of 1-(3-bromophenyl)-N-[[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]methyl]methanamine?
The InChIKey is QKCOGFOHGQAWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O/c1-24-19-6-5-16(9-17(19)13-23-8-7-21-14-23)12-22-11-15-3-2-4-18(20)10-15/h2-10,14,22H,11-13H2,1H3.
What are the key properties of 1-(3-bromophenyl)-N-[[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]methyl]methanamine?
1-(3-bromophenyl)-N-[[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]methyl]methanamine has a molecular weight of 386.29 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-N-[[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]methyl]methanamine is sourced from PubChem (CID 20956367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).