4-(bromomethyl)-N-[(4-methoxyphenyl)methyl]-N,3-dimethylaniline

C17H20BrNO — CID 107081032

IUPAC4-(bromomethyl)-N-[(4-methoxyphenyl)methyl]-N,3-dimethylaniline
SMILESCOc1ccc(CN(C)c2ccc(CBr)c(C)c2)cc1
InChIInChI=1S/C17H20BrNO/c1-13-10-16(7-6-15(13)11-18)19(2)12-14-4-8-17(20-3)9-5-14/h4-10H,11-12H2,1-3H3
InChIKeyXECLHDPNNYMZIX-UHFFFAOYSA-N
MW334.26 g/mol
LogP4.53
Rot. Bonds5

About 4-(bromomethyl)-N-[(4-methoxyphenyl)methyl]-N,3-dimethylaniline

4-(bromomethyl)-N-[(4-methoxyphenyl)methyl]-N,3-dimethylaniline (PubChem CID 107081032) has the molecular formula C17H20BrNO and a molecular weight of 334.26 g/mol. Its IUPAC name is 4-(bromomethyl)-N-[(4-methoxyphenyl)methyl]-N,3-dimethylaniline.

Molecular Properties

Compound Name4-(bromomethyl)-N-[(4-methoxyphenyl)methyl]-N,3-dimethylaniline
PubChem CID107081032
Molecular FormulaC17H20BrNO
Molecular Weight334.26 g/mol
Exact Mass333.07
IUPAC Name4-(bromomethyl)-N-[(4-methoxyphenyl)methyl]-N,3-dimethylaniline
SMILESCOc1ccc(CN(C)c2ccc(CBr)c(C)c2)cc1
InChIInChI=1S/C17H20BrNO/c1-13-10-16(7-6-15(13)11-18)19(2)12-14-4-8-17(20-3)9-5-14/h4-10H,11-12H2,1-3H3
InChIKeyXECLHDPNNYMZIX-UHFFFAOYSA-N
XLogP4.53
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.26
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-[(4-methoxyphenyl)methyl-methylamino]-2-methylbenzenecarboximidamide
CID 81270232
5-[(4-methoxy-N-methylanilino)methyl]-2-methylaniline
CID 62003414
2-(bromomethyl)-4-fluoro-N-[(4-methoxyphenyl)methyl]-N-methylaniline
CID 107081022
N'-[4-(bromomethyl)-3-methylphenyl]-N,N,N'-trimethylethane-1,2-diamine
CID 107083669
4-[(4-methoxy-N-methylanilino)methyl]-N-methylaniline
CID 115212693
4-(aminomethyl)-N-[(4-ethylphenyl)methyl]-N,3-dimethylaniline
CID 81273319
4-[(4-methoxy-N-methylanilino)methyl]-3-methylbenzonitrile
CID 114481139
4-(bromomethyl)-N,3-dimethyl-N-(thiophen-2-ylmethyl)aniline
CID 107080215
4-bromo-N-[(4-methoxyphenyl)methyl]-N,2-dimethylaniline
CID 22042659
4-(2-aminoethyl)-N-[(4-chlorophenyl)methyl]-N,3-dimethylaniline
CID 63785395
4-(bromomethyl)-N,3-dimethyl-N-(2-methylbutyl)aniline
CID 107080150
4-(bromomethyl)-N-[(4-methoxyphenyl)methyl]-N-methylpyridin-2-amine
CID 139548865

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-N-[(4-methoxyphenyl)methyl]-N,3-dimethylaniline?
The IUPAC name of 4-(bromomethyl)-N-[(4-methoxyphenyl)methyl]-N,3-dimethylaniline (CID 107081032) is 4-(bromomethyl)-N-[(4-methoxyphenyl)methyl]-N,3-dimethylaniline.
What is the SMILES notation for 4-(bromomethyl)-N-[(4-methoxyphenyl)methyl]-N,3-dimethylaniline?
The canonical SMILES for 4-(bromomethyl)-N-[(4-methoxyphenyl)methyl]-N,3-dimethylaniline is COc1ccc(CN(C)c2ccc(CBr)c(C)c2)cc1.
What is the InChIKey of 4-(bromomethyl)-N-[(4-methoxyphenyl)methyl]-N,3-dimethylaniline?
The InChIKey is XECLHDPNNYMZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO/c1-13-10-16(7-6-15(13)11-18)19(2)12-14-4-8-17(20-3)9-5-14/h4-10H,11-12H2,1-3H3.
What are the key properties of 4-(bromomethyl)-N-[(4-methoxyphenyl)methyl]-N,3-dimethylaniline?
4-(bromomethyl)-N-[(4-methoxyphenyl)methyl]-N,3-dimethylaniline has a molecular weight of 334.26 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-N-[(4-methoxyphenyl)methyl]-N,3-dimethylaniline is sourced from PubChem (CID 107081032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).