N-[(4-bromophenyl)methyl]-6-chloro-1,3-benzodioxol-5-amine

C14H11BrClNO2 — CID 43685775

IUPACN-[(4-bromophenyl)methyl]-6-chloro-1,3-benzodioxol-5-amine
SMILESClc1cc2c(cc1NCc1ccc(Br)cc1)OCO2
InChIInChI=1S/C14H11BrClNO2/c15-10-3-1-9(2-4-10)7-17-12-6-14-13(5-11(12)16)18-8-19-14/h1-6,17H,7-8H2
InChIKeyDUPMPTUHYKRJAO-UHFFFAOYSA-N
MW340.60 g/mol
LogP4.44
Rot. Bonds3

About N-[(4-bromophenyl)methyl]-6-chloro-1,3-benzodioxol-5-amine

N-[(4-bromophenyl)methyl]-6-chloro-1,3-benzodioxol-5-amine (PubChem CID 43685775) has the molecular formula C14H11BrClNO2 and a molecular weight of 340.60 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-6-chloro-1,3-benzodioxol-5-amine.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-6-chloro-1,3-benzodioxol-5-amine
PubChem CID43685775
Molecular FormulaC14H11BrClNO2
Molecular Weight340.60 g/mol
Exact Mass338.97
IUPAC NameN-[(4-bromophenyl)methyl]-6-chloro-1,3-benzodioxol-5-amine
SMILESClc1cc2c(cc1NCc1ccc(Br)cc1)OCO2
InChIInChI=1S/C14H11BrClNO2/c15-10-3-1-9(2-4-10)7-17-12-6-14-13(5-11(12)16)18-8-19-14/h1-6,17H,7-8H2
InChIKeyDUPMPTUHYKRJAO-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

6-chloro-N-[(4-cyclopropylphenyl)methyl]-1,3-benzodioxol-5-amine
CID 79969403
6-chloro-N-(pyridin-4-ylmethyl)-1,3-benzodioxol-5-amine
CID 43685814
4-[[(6-chloro-1,3-benzodioxol-5-yl)amino]methyl]benzene-1,2-diol
CID 43685816
6-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-1,3-benzodioxol-5-amine
CID 81144730
N-[(4-bromophenyl)methyl]-6-nitro-1,3-benzodioxol-5-amine
CID 43686252
N-[(3-bromofuran-2-yl)methyl]-6-chloro-1,3-benzodioxol-5-amine
CID 113344577
6-chloro-N-(1H-indol-6-ylmethyl)-1,3-benzodioxol-5-amine
CID 102909590
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-6-chloro-1,3-benzodioxol-5-amine
CID 102832259
4-bromo-2-chloro-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]aniline
CID 43168123
4-bromo-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-chloroaniline
CID 43347172
6-chloro-N-[(2,5-dimethylphenyl)methyl]-1,3-benzodioxol-5-amine
CID 63429722
6-chloro-N-(1H-pyrrol-2-ylmethyl)-1,3-benzodioxol-5-amine
CID 62329070

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-6-chloro-1,3-benzodioxol-5-amine?
The IUPAC name of N-[(4-bromophenyl)methyl]-6-chloro-1,3-benzodioxol-5-amine (CID 43685775) is N-[(4-bromophenyl)methyl]-6-chloro-1,3-benzodioxol-5-amine.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-6-chloro-1,3-benzodioxol-5-amine?
The canonical SMILES for N-[(4-bromophenyl)methyl]-6-chloro-1,3-benzodioxol-5-amine is Clc1cc2c(cc1NCc1ccc(Br)cc1)OCO2.
What is the InChIKey of N-[(4-bromophenyl)methyl]-6-chloro-1,3-benzodioxol-5-amine?
The InChIKey is DUPMPTUHYKRJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrClNO2/c15-10-3-1-9(2-4-10)7-17-12-6-14-13(5-11(12)16)18-8-19-14/h1-6,17H,7-8H2.
What are the key properties of N-[(4-bromophenyl)methyl]-6-chloro-1,3-benzodioxol-5-amine?
N-[(4-bromophenyl)methyl]-6-chloro-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-[(4-bromophenyl)methyl]-6-chloro-1,3-benzodioxol-5-amine is sourced from PubChem (CID 43685775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).