3-[[(3-bromophenyl)methyl-methylamino]methyl]-4-chloroaniline

C15H16BrClN2 — CID 61415895

IUPAC3-[[(3-bromophenyl)methyl-methylamino]methyl]-4-chloroaniline
SMILESCN(Cc1cccc(Br)c1)Cc1cc(N)ccc1Cl
InChIInChI=1S/C15H16BrClN2/c1-19(9-11-3-2-4-13(16)7-11)10-12-8-14(18)5-6-15(12)17/h2-8H,9-10,18H2,1H3
InChIKeyRETOTMIFFAEMRM-UHFFFAOYSA-N
MW339.66 g/mol
LogP4.32
Rot. Bonds4

About 3-[[(3-bromophenyl)methyl-methylamino]methyl]-4-chloroaniline

3-[[(3-bromophenyl)methyl-methylamino]methyl]-4-chloroaniline (PubChem CID 61415895) has the molecular formula C15H16BrClN2 and a molecular weight of 339.66 g/mol. Its IUPAC name is 3-[[(3-bromophenyl)methyl-methylamino]methyl]-4-chloroaniline.

Molecular Properties

Compound Name3-[[(3-bromophenyl)methyl-methylamino]methyl]-4-chloroaniline
PubChem CID61415895
Molecular FormulaC15H16BrClN2
Molecular Weight339.66 g/mol
Exact Mass338.02
IUPAC Name3-[[(3-bromophenyl)methyl-methylamino]methyl]-4-chloroaniline
SMILESCN(Cc1cccc(Br)c1)Cc1cc(N)ccc1Cl
InChIInChI=1S/C15H16BrClN2/c1-19(9-11-3-2-4-13(16)7-11)10-12-8-14(18)5-6-15(12)17/h2-8H,9-10,18H2,1H3
InChIKeyRETOTMIFFAEMRM-UHFFFAOYSA-N
XLogP4.32
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.66
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-amino-N-[(3-bromophenyl)methyl]-2-chloro-N-methylbenzamide
CID 61139486
3-[[(5-bromo-2-fluorophenyl)methyl-methylamino]methyl]aniline
CID 43457980
3-[[(3-bromophenyl)methyl-methylamino]methyl]pyridin-2-amine
CID 62465546
3-[[benzyl(methyl)amino]methyl]-4-methylaniline
CID 82129969
1-[[(3-bromophenyl)methyl-methylamino]methyl]cyclopropan-1-amine
CID 65457727
N-[(3-bromophenyl)methyl]-4-chloro-N-methylbut-2-en-1-amine
CID 77051571
5-[[(3-bromophenyl)methyl-methylamino]methyl]-2-methoxyaniline
CID 61415802
[3-[[(3-bromophenyl)methyl-methylamino]methyl]-2-pyridinyl]methanamine
CID 62893469
3-bromo-4-[[(3-methoxyphenyl)methyl-methylamino]methyl]aniline
CID 61420019
4-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]aniline
CID 43458300
1-[(5-amino-2-chlorophenyl)methyl-methylamino]propan-2-ol
CID 62333630
N'-[(3-bromophenyl)methyl]-N'-methylpropane-1,3-diamine
CID 61415516

Frequently Asked Questions

What is the IUPAC name of 3-[[(3-bromophenyl)methyl-methylamino]methyl]-4-chloroaniline?
The IUPAC name of 3-[[(3-bromophenyl)methyl-methylamino]methyl]-4-chloroaniline (CID 61415895) is 3-[[(3-bromophenyl)methyl-methylamino]methyl]-4-chloroaniline.
What is the SMILES notation for 3-[[(3-bromophenyl)methyl-methylamino]methyl]-4-chloroaniline?
The canonical SMILES for 3-[[(3-bromophenyl)methyl-methylamino]methyl]-4-chloroaniline is CN(Cc1cccc(Br)c1)Cc1cc(N)ccc1Cl.
What is the InChIKey of 3-[[(3-bromophenyl)methyl-methylamino]methyl]-4-chloroaniline?
The InChIKey is RETOTMIFFAEMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrClN2/c1-19(9-11-3-2-4-13(16)7-11)10-12-8-14(18)5-6-15(12)17/h2-8H,9-10,18H2,1H3.
What are the key properties of 3-[[(3-bromophenyl)methyl-methylamino]methyl]-4-chloroaniline?
3-[[(3-bromophenyl)methyl-methylamino]methyl]-4-chloroaniline has a molecular weight of 339.66 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3-bromophenyl)methyl-methylamino]methyl]-4-chloroaniline is sourced from PubChem (CID 61415895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).