4-[[(3-bromophenyl)methyl-propylamino]methyl]aniline

C17H21BrN2 — CID 43459560

IUPAC4-[[(3-bromophenyl)methyl-propylamino]methyl]aniline
SMILESCCCN(Cc1ccc(N)cc1)Cc1cccc(Br)c1
InChIInChI=1S/C17H21BrN2/c1-2-10-20(12-14-6-8-17(19)9-7-14)13-15-4-3-5-16(18)11-15/h3-9,11H,2,10,12-13,19H2,1H3
InChIKeyZJEBWQKZGDZHKI-UHFFFAOYSA-N
MW333.27 g/mol
LogP4.44
Rot. Bonds6

About 4-[[(3-bromophenyl)methyl-propylamino]methyl]aniline

4-[[(3-bromophenyl)methyl-propylamino]methyl]aniline (PubChem CID 43459560) has the molecular formula C17H21BrN2 and a molecular weight of 333.27 g/mol. Its IUPAC name is 4-[[(3-bromophenyl)methyl-propylamino]methyl]aniline.

Molecular Properties

Compound Name4-[[(3-bromophenyl)methyl-propylamino]methyl]aniline
PubChem CID43459560
Molecular FormulaC17H21BrN2
Molecular Weight333.27 g/mol
Exact Mass332.09
IUPAC Name4-[[(3-bromophenyl)methyl-propylamino]methyl]aniline
SMILESCCCN(Cc1ccc(N)cc1)Cc1cccc(Br)c1
InChIInChI=1S/C17H21BrN2/c1-2-10-20(12-14-6-8-17(19)9-7-14)13-15-4-3-5-16(18)11-15/h3-9,11H,2,10,12-13,19H2,1H3
InChIKeyZJEBWQKZGDZHKI-UHFFFAOYSA-N
XLogP4.44
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.27
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[(3-bromophenyl)methyl]-N-propylpropan-1-amine
CID 60684600
3-[[(4-fluorophenyl)methyl-propylamino]methyl]aniline
CID 43459720
4-[[(3,5-dimethylphenyl)methyl-propylamino]methyl]aniline
CID 61029995
4-[[(3,4-difluorophenyl)methyl-propylamino]methyl]aniline
CID 82917982
3-[[(4-bromo-2-fluorophenyl)methyl-propylamino]methyl]aniline
CID 43459778
4-[[benzyl(propyl)amino]methyl]-3-bromoaniline
CID 60792626
N-[(3-bromophenyl)methyl]-N-undecylundecan-1-amine
CID 6426450
4-[[(4-methoxyphenyl)methyl-propylamino]methyl]aniline
CID 43459594
N-benzyl-N-[(3-bromophenyl)methyl]-2-chloroethanamine
CID 55182943
4-[[(6-methyl-2-pyridinyl)methyl-propylamino]methyl]aniline
CID 79267111
N,N-dibenzylpropan-1-amine
CID 10840212
N'-[(3-bromophenyl)methyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine
CID 782623

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-bromophenyl)methyl-propylamino]methyl]aniline?
The IUPAC name of 4-[[(3-bromophenyl)methyl-propylamino]methyl]aniline (CID 43459560) is 4-[[(3-bromophenyl)methyl-propylamino]methyl]aniline.
What is the SMILES notation for 4-[[(3-bromophenyl)methyl-propylamino]methyl]aniline?
The canonical SMILES for 4-[[(3-bromophenyl)methyl-propylamino]methyl]aniline is CCCN(Cc1ccc(N)cc1)Cc1cccc(Br)c1.
What is the InChIKey of 4-[[(3-bromophenyl)methyl-propylamino]methyl]aniline?
The InChIKey is ZJEBWQKZGDZHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2/c1-2-10-20(12-14-6-8-17(19)9-7-14)13-15-4-3-5-16(18)11-15/h3-9,11H,2,10,12-13,19H2,1H3.
What are the key properties of 4-[[(3-bromophenyl)methyl-propylamino]methyl]aniline?
4-[[(3-bromophenyl)methyl-propylamino]methyl]aniline has a molecular weight of 333.27 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-bromophenyl)methyl-propylamino]methyl]aniline is sourced from PubChem (CID 43459560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).