N-[(3-bromo-4-methylphenyl)methyl]-4-[(dimethylamino)methyl]aniline

C17H21BrN2 — CID 115876094

IUPACN-[(3-bromo-4-methylphenyl)methyl]-4-[(dimethylamino)methyl]aniline
SMILESCc1ccc(CNc2ccc(CN(C)C)cc2)cc1Br
InChIInChI=1S/C17H21BrN2/c1-13-4-5-15(10-17(13)18)11-19-16-8-6-14(7-9-16)12-20(2)3/h4-10,19H,11-12H2,1-3H3
InChIKeyRBHOIISIRXYVGS-UHFFFAOYSA-N
MW333.27 g/mol
LogP4.43
Rot. Bonds5

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

N-[(3-bromo-4-methylphenyl)methyl]-4-[(dimethylamino)methyl]aniline (PubChem CID 115876094) has the molecular formula C17H21BrN2 and a molecular weight of 333.27 g/mol. Its IUPAC name is N-[(3-bromo-4-methylphenyl)methyl]-4-[(dimethylamino)methyl]aniline.

Molecular Properties

Compound NameN-[(3-bromo-4-methylphenyl)methyl]-4-[(dimethylamino)methyl]aniline
PubChem CID115876094
Molecular FormulaC17H21BrN2
Molecular Weight333.27 g/mol
Exact Mass332.09
IUPAC NameN-[(3-bromo-4-methylphenyl)methyl]-4-[(dimethylamino)methyl]aniline
SMILESCc1ccc(CNc2ccc(CN(C)C)cc2)cc1Br
InChIInChI=1S/C17H21BrN2/c1-13-4-5-15(10-17(13)18)11-19-16-8-6-14(7-9-16)12-20(2)3/h4-10,19H,11-12H2,1-3H3
InChIKeyRBHOIISIRXYVGS-UHFFFAOYSA-N
XLogP4.43
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.27
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-N-[(3-bromo-4-methylphenyl)methyl]-4-N,4-N-diethylbenzene-1,4-diamine
CID 105401165
N-[(3-bromo-4-methylphenyl)methyl]-3-iodo-4-methylaniline
CID 105401249
3-bromo-4-methyl-N-[(4-methylphenyl)methyl]aniline
CID 39395065
N-[(2-bromophenyl)methyl]-4-[(dimethylamino)methyl]aniline
CID 43747278
N-[(3-bromo-4-methylphenyl)methyl]-6-fluoropyridin-3-amine
CID 103934256
1-N-[(4-bromo-3-methylphenyl)methyl]-4-N,4-N-dimethylbenzene-1,4-diamine
CID 66472389
N-[(3-bromo-4-methylphenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine
CID 105401308
N-[(3-bromo-4-methylphenyl)methyl]-4-(1,3,4-oxadiazol-2-yl)aniline
CID 115876885
4-[(dimethylamino)methyl]-N-[(3-methoxyphenyl)methyl]aniline
CID 43747201
N-[4-[(3-bromo-4-methylphenyl)methylamino]-2-methylphenyl]acetamide
CID 115876095
N-[(2-bromo-5-methoxyphenyl)methyl]-4-[(dimethylamino)methyl]aniline
CID 103827943
N-[(3-bromo-4-methylphenyl)methyl]-4-chloro-3-methoxyaniline
CID 107621235

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-methylphenyl)methyl]-4-[(dimethylamino)methyl]aniline?
The IUPAC name of N-[(3-bromo-4-methylphenyl)methyl]-4-[(dimethylamino)methyl]aniline (CID 115876094) is N-[(3-bromo-4-methylphenyl)methyl]-4-[(dimethylamino)methyl]aniline.
What is the SMILES notation for N-[(3-bromo-4-methylphenyl)methyl]-4-[(dimethylamino)methyl]aniline?
The canonical SMILES for N-[(3-bromo-4-methylphenyl)methyl]-4-[(dimethylamino)methyl]aniline is Cc1ccc(CNc2ccc(CN(C)C)cc2)cc1Br.
What is the InChIKey of N-[(3-bromo-4-methylphenyl)methyl]-4-[(dimethylamino)methyl]aniline?
The InChIKey is RBHOIISIRXYVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2/c1-13-4-5-15(10-17(13)18)11-19-16-8-6-14(7-9-16)12-20(2)3/h4-10,19H,11-12H2,1-3H3.
What are the key properties of N-[(3-bromo-4-methylphenyl)methyl]-4-[(dimethylamino)methyl]aniline?
N-[(3-bromo-4-methylphenyl)methyl]-4-[(dimethylamino)methyl]aniline has a molecular weight of 333.27 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-methylphenyl)methyl]-4-[(dimethylamino)methyl]aniline is sourced from PubChem (CID 115876094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).