2-[[(4-bromophenyl)methyl-methylamino]methyl]-3-chloroaniline

C15H16BrClN2 — CID 63745066

IUPAC2-[[(4-bromophenyl)methyl-methylamino]methyl]-3-chloroaniline
SMILESCN(Cc1ccc(Br)cc1)Cc1c(N)cccc1Cl
InChIInChI=1S/C15H16BrClN2/c1-19(9-11-5-7-12(16)8-6-11)10-13-14(17)3-2-4-15(13)18/h2-8H,9-10,18H2,1H3
InChIKeyHDRSWAWLJQMUAN-UHFFFAOYSA-N
MW339.66 g/mol
LogP4.32
Rot. Bonds4

About 2-[[(4-bromophenyl)methyl-methylamino]methyl]-3-chloroaniline

2-[[(4-bromophenyl)methyl-methylamino]methyl]-3-chloroaniline (PubChem CID 63745066) has the molecular formula C15H16BrClN2 and a molecular weight of 339.66 g/mol. Its IUPAC name is 2-[[(4-bromophenyl)methyl-methylamino]methyl]-3-chloroaniline.

Molecular Properties

Compound Name2-[[(4-bromophenyl)methyl-methylamino]methyl]-3-chloroaniline
PubChem CID63745066
Molecular FormulaC15H16BrClN2
Molecular Weight339.66 g/mol
Exact Mass338.02
IUPAC Name2-[[(4-bromophenyl)methyl-methylamino]methyl]-3-chloroaniline
SMILESCN(Cc1ccc(Br)cc1)Cc1c(N)cccc1Cl
InChIInChI=1S/C15H16BrClN2/c1-19(9-11-5-7-12(16)8-6-11)10-13-14(17)3-2-4-15(13)18/h2-8H,9-10,18H2,1H3
InChIKeyHDRSWAWLJQMUAN-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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Frequently Asked Questions

What is the IUPAC name of 2-[[(4-bromophenyl)methyl-methylamino]methyl]-3-chloroaniline?
The IUPAC name of 2-[[(4-bromophenyl)methyl-methylamino]methyl]-3-chloroaniline (CID 63745066) is 2-[[(4-bromophenyl)methyl-methylamino]methyl]-3-chloroaniline.
What is the SMILES notation for 2-[[(4-bromophenyl)methyl-methylamino]methyl]-3-chloroaniline?
The canonical SMILES for 2-[[(4-bromophenyl)methyl-methylamino]methyl]-3-chloroaniline is CN(Cc1ccc(Br)cc1)Cc1c(N)cccc1Cl.
What is the InChIKey of 2-[[(4-bromophenyl)methyl-methylamino]methyl]-3-chloroaniline?
The InChIKey is HDRSWAWLJQMUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrClN2/c1-19(9-11-5-7-12(16)8-6-11)10-13-14(17)3-2-4-15(13)18/h2-8H,9-10,18H2,1H3.
What are the key properties of 2-[[(4-bromophenyl)methyl-methylamino]methyl]-3-chloroaniline?
2-[[(4-bromophenyl)methyl-methylamino]methyl]-3-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 2-[[(4-bromophenyl)methyl-methylamino]methyl]-3-chloroaniline is sourced from PubChem (CID 63745066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).