N-[(2-bromo-5-chlorophenyl)methyl]-1,3-benzodioxol-5-amine

C14H11BrClNO2 — CID 66161040

IUPACN-[(2-bromo-5-chlorophenyl)methyl]-1,3-benzodioxol-5-amine
SMILESClc1ccc(Br)c(CNc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C14H11BrClNO2/c15-12-3-1-10(16)5-9(12)7-17-11-2-4-13-14(6-11)19-8-18-13/h1-6,17H,7-8H2
InChIKeyWGAKYHSFRNJMKG-UHFFFAOYSA-N
MW340.60 g/mol
LogP4.44
Rot. Bonds3

About N-[(2-bromo-5-chlorophenyl)methyl]-1,3-benzodioxol-5-amine

N-[(2-bromo-5-chlorophenyl)methyl]-1,3-benzodioxol-5-amine (PubChem CID 66161040) has the molecular formula C14H11BrClNO2 and a molecular weight of 340.60 g/mol. Its IUPAC name is N-[(2-bromo-5-chlorophenyl)methyl]-1,3-benzodioxol-5-amine.

Molecular Properties

Compound NameN-[(2-bromo-5-chlorophenyl)methyl]-1,3-benzodioxol-5-amine
PubChem CID66161040
Molecular FormulaC14H11BrClNO2
Molecular Weight340.60 g/mol
Exact Mass338.97
IUPAC NameN-[(2-bromo-5-chlorophenyl)methyl]-1,3-benzodioxol-5-amine
SMILESClc1ccc(Br)c(CNc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C14H11BrClNO2/c15-12-3-1-10(16)5-9(12)7-17-11-2-4-13-14(6-11)19-8-18-13/h1-6,17H,7-8H2
InChIKeyWGAKYHSFRNJMKG-UHFFFAOYSA-N
XLogP4.44
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.60
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[(2-bromo-5-chlorophenyl)methyl]-4-chloro-3-fluoroaniline
CID 66159137
N-[(2-bromo-5-chlorophenyl)methyl]-3,4-dimethylaniline
CID 66161237
N-[(2-bromo-5-chlorophenyl)methyl]-4-methylaniline
CID 66160642
6-bromo-N-[(2-bromo-5-chlorophenyl)methyl]naphthalen-2-amine
CID 81265976
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-5-chloro-2-fluoroaniline
CID 43393710
4-bromo-N-[(2-bromo-5-chlorophenyl)methyl]-3-methoxyaniline
CID 82857973
N-[(4-chloro-2-fluorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 114841313
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dihydro-1H-inden-5-amine
CID 43393583
N-[(2-bromo-5-chlorophenyl)methyl]-4-fluoro-3-(trifluoromethyl)aniline
CID 66158601
N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-1,3-benzodioxol-5-amine
CID 1378416
4-[(2-bromo-5-chlorophenyl)methylamino]benzonitrile
CID 66159273
N-[(2-bromo-5-chlorophenyl)methyl]-4-methoxyaniline
CID 66160837

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-chlorophenyl)methyl]-1,3-benzodioxol-5-amine?
The IUPAC name of N-[(2-bromo-5-chlorophenyl)methyl]-1,3-benzodioxol-5-amine (CID 66161040) is N-[(2-bromo-5-chlorophenyl)methyl]-1,3-benzodioxol-5-amine.
What is the SMILES notation for N-[(2-bromo-5-chlorophenyl)methyl]-1,3-benzodioxol-5-amine?
The canonical SMILES for N-[(2-bromo-5-chlorophenyl)methyl]-1,3-benzodioxol-5-amine is Clc1ccc(Br)c(CNc2ccc3c(c2)OCO3)c1.
What is the InChIKey of N-[(2-bromo-5-chlorophenyl)methyl]-1,3-benzodioxol-5-amine?
The InChIKey is WGAKYHSFRNJMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrClNO2/c15-12-3-1-10(16)5-9(12)7-17-11-2-4-13-14(6-11)19-8-18-13/h1-6,17H,7-8H2.
What are the key properties of N-[(2-bromo-5-chlorophenyl)methyl]-1,3-benzodioxol-5-amine?
N-[(2-bromo-5-chlorophenyl)methyl]-1,3-benzodioxol-5-amine has a molecular weight of 340.60 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-chlorophenyl)methyl]-1,3-benzodioxol-5-amine is sourced from PubChem (CID 66161040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).