4-(bromomethyl)-N-methyl-N-[(3-methylphenyl)methyl]aniline

C16H18BrN — CID 107080889

IUPAC4-(bromomethyl)-N-methyl-N-[(3-methylphenyl)methyl]aniline
SMILESCc1cccc(CN(C)c2ccc(CBr)cc2)c1
InChIInChI=1S/C16H18BrN/c1-13-4-3-5-15(10-13)12-18(2)16-8-6-14(11-17)7-9-16/h3-10H,11-12H2,1-2H3
InChIKeyBNGTWOYFQVQXLI-UHFFFAOYSA-N
MW304.23 g/mol
LogP4.53
Rot. Bonds4

About 4-(bromomethyl)-N-methyl-N-[(3-methylphenyl)methyl]aniline

4-(bromomethyl)-N-methyl-N-[(3-methylphenyl)methyl]aniline (PubChem CID 107080889) has the molecular formula C16H18BrN and a molecular weight of 304.23 g/mol. Its IUPAC name is 4-(bromomethyl)-N-methyl-N-[(3-methylphenyl)methyl]aniline.

Molecular Properties

Compound Name4-(bromomethyl)-N-methyl-N-[(3-methylphenyl)methyl]aniline
PubChem CID107080889
Molecular FormulaC16H18BrN
Molecular Weight304.23 g/mol
Exact Mass303.06
IUPAC Name4-(bromomethyl)-N-methyl-N-[(3-methylphenyl)methyl]aniline
SMILESCc1cccc(CN(C)c2ccc(CBr)cc2)c1
InChIInChI=1S/C16H18BrN/c1-13-4-3-5-15(10-13)12-18(2)16-8-6-14(11-17)7-9-16/h3-10H,11-12H2,1-2H3
InChIKeyBNGTWOYFQVQXLI-UHFFFAOYSA-N
XLogP4.53
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.23
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

ethane;N-methyl-4-(4-methylphenyl)-N-[(4-methylphenyl)methyl]aniline;propane;1,3-xylene
CID 143911748
N-[(3-bromophenyl)methyl]-N,3-dimethylaniline
CID 55193940
4-(aminomethyl)-3-bromo-N-methyl-N-[(3-methylphenyl)methyl]aniline
CID 107274760
4-(aminomethyl)-2-bromo-N-methyl-N-[(3-methylphenyl)methyl]aniline
CID 82793405
6-[(1R)-1-aminoethyl]-N-methyl-N-[(3-methylphenyl)methyl]pyridin-3-amine
CID 83122827
3-(chloromethyl)-5-fluoro-N-methyl-N-[(3-methylphenyl)methyl]aniline
CID 106530340
N-methyl-6-[1-(methylamino)ethyl]-N-[(3-methylphenyl)methyl]pyridin-3-amine
CID 83122660
4-N-methyl-4-N-[(3-methylphenyl)methyl]-2-propan-2-yloxybenzene-1,4-diamine
CID 83004680
6-[(1S)-1-aminopropyl]-N-methyl-N-[(3-methylphenyl)methyl]pyridin-3-amine
CID 103937054
2-(chloromethyl)-N-methyl-N-[(3-methylphenyl)methyl]pyridin-4-amine
CID 61411722
4-(2-aminoethyl)-N-[(3-bromophenyl)methyl]-N-methylaniline
CID 63786530
4-(aminomethyl)-N-[(3-chlorophenyl)methyl]-N-methylaniline
CID 61413469

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-N-methyl-N-[(3-methylphenyl)methyl]aniline?
The IUPAC name of 4-(bromomethyl)-N-methyl-N-[(3-methylphenyl)methyl]aniline (CID 107080889) is 4-(bromomethyl)-N-methyl-N-[(3-methylphenyl)methyl]aniline.
What is the SMILES notation for 4-(bromomethyl)-N-methyl-N-[(3-methylphenyl)methyl]aniline?
The canonical SMILES for 4-(bromomethyl)-N-methyl-N-[(3-methylphenyl)methyl]aniline is Cc1cccc(CN(C)c2ccc(CBr)cc2)c1.
What is the InChIKey of 4-(bromomethyl)-N-methyl-N-[(3-methylphenyl)methyl]aniline?
The InChIKey is BNGTWOYFQVQXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN/c1-13-4-3-5-15(10-13)12-18(2)16-8-6-14(11-17)7-9-16/h3-10H,11-12H2,1-2H3.
What are the key properties of 4-(bromomethyl)-N-methyl-N-[(3-methylphenyl)methyl]aniline?
4-(bromomethyl)-N-methyl-N-[(3-methylphenyl)methyl]aniline has a molecular weight of 304.23 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-N-methyl-N-[(3-methylphenyl)methyl]aniline is sourced from PubChem (CID 107080889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).