1-N-[(4-bromothiophen-2-yl)methyl]-3-chlorobenzene-1,2-diamine

C11H10BrClN2S — CID 104834597

IUPAC1-N-[(4-bromothiophen-2-yl)methyl]-3-chlorobenzene-1,2-diamine
SMILESNc1c(Cl)cccc1NCc1cc(Br)cs1
InChIInChI=1S/C11H10BrClN2S/c12-7-4-8(16-6-7)5-15-10-3-1-2-9(13)11(10)14/h1-4,6,15H,5,14H2
InChIKeyVXPLOVVKEPVEPM-UHFFFAOYSA-N
MW317.64 g/mol
LogP4.36
Rot. Bonds3

About 1-N-[(4-bromothiophen-2-yl)methyl]-3-chlorobenzene-1,2-diamine

1-N-[(4-bromothiophen-2-yl)methyl]-3-chlorobenzene-1,2-diamine (PubChem CID 104834597) has the molecular formula C11H10BrClN2S and a molecular weight of 317.64 g/mol. Its IUPAC name is 1-N-[(4-bromothiophen-2-yl)methyl]-3-chlorobenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-[(4-bromothiophen-2-yl)methyl]-3-chlorobenzene-1,2-diamine
PubChem CID104834597
Molecular FormulaC11H10BrClN2S
Molecular Weight317.64 g/mol
Exact Mass315.94
IUPAC Name1-N-[(4-bromothiophen-2-yl)methyl]-3-chlorobenzene-1,2-diamine
SMILESNc1c(Cl)cccc1NCc1cc(Br)cs1
InChIInChI=1S/C11H10BrClN2S/c12-7-4-8(16-6-7)5-15-10-3-1-2-9(13)11(10)14/h1-4,6,15H,5,14H2
InChIKeyVXPLOVVKEPVEPM-UHFFFAOYSA-N
XLogP4.36
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.64
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-amino-3-[(4-bromothiophen-2-yl)methylamino]benzoate
CID 115546280
5-[(4-bromothiophen-2-yl)methylamino]naphthalen-1-ol
CID 43743059
N-[(4-bromothiophen-2-yl)methyl]-5-chloro-2-fluoroaniline
CID 43438232
N-[(4-bromothiophen-2-yl)methyl]-2-(trifluoromethyl)aniline
CID 28972863
4-bromo-N-[(4-bromothiophen-2-yl)methyl]-2,6-dichloroaniline
CID 28992923
3-chloro-1-N-[(3-chlorophenyl)methyl]benzene-1,2-diamine
CID 113458621
1-N-[(4-bromothiophen-2-yl)methyl]-2-iodobenzene-1,4-diamine
CID 66095012
N-[(4-bromothiophen-2-yl)methyl]quinolin-5-amine
CID 28972879
[3-[(2-amino-3-chloroanilino)methyl]phenyl]methanol
CID 107231829
5-[(2,3-dichloroanilino)methyl]thiophene-3-carboxamide
CID 79614071
3-[(4-bromothiophen-2-yl)methylamino]-2-methylbenzoic acid
CID 43737378
N-[(4-bromothiophen-2-yl)methyl]-2-ethoxyaniline
CID 28972860

Frequently Asked Questions

What is the IUPAC name of 1-N-[(4-bromothiophen-2-yl)methyl]-3-chlorobenzene-1,2-diamine?
The IUPAC name of 1-N-[(4-bromothiophen-2-yl)methyl]-3-chlorobenzene-1,2-diamine (CID 104834597) is 1-N-[(4-bromothiophen-2-yl)methyl]-3-chlorobenzene-1,2-diamine.
What is the SMILES notation for 1-N-[(4-bromothiophen-2-yl)methyl]-3-chlorobenzene-1,2-diamine?
The canonical SMILES for 1-N-[(4-bromothiophen-2-yl)methyl]-3-chlorobenzene-1,2-diamine is Nc1c(Cl)cccc1NCc1cc(Br)cs1.
What is the InChIKey of 1-N-[(4-bromothiophen-2-yl)methyl]-3-chlorobenzene-1,2-diamine?
The InChIKey is VXPLOVVKEPVEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrClN2S/c12-7-4-8(16-6-7)5-15-10-3-1-2-9(13)11(10)14/h1-4,6,15H,5,14H2.
What are the key properties of 1-N-[(4-bromothiophen-2-yl)methyl]-3-chlorobenzene-1,2-diamine?
1-N-[(4-bromothiophen-2-yl)methyl]-3-chlorobenzene-1,2-diamine has a molecular weight of 317.64 g/mol, XLogP of 4.36, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(4-bromothiophen-2-yl)methyl]-3-chlorobenzene-1,2-diamine is sourced from PubChem (CID 104834597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).