N-[(3-bromo-5-nitrophenyl)methyl]-1-benzothiophen-5-amine

C15H11BrN2O2S — CID 103350867

IUPACN-[(3-bromo-5-nitrophenyl)methyl]-1-benzothiophen-5-amine
SMILESO=[N+]([O-])c1cc(Br)cc(CNc2ccc3sccc3c2)c1
InChIInChI=1S/C15H11BrN2O2S/c16-12-5-10(6-14(8-12)18(19)20)9-17-13-1-2-15-11(7-13)3-4-21-15/h1-8,17H,9H2
InChIKeyBRPKCAPGFJETQH-UHFFFAOYSA-N
MW363.24 g/mol
LogP5.18
Rot. Bonds4

About N-[(3-bromo-5-nitrophenyl)methyl]-1-benzothiophen-5-amine

N-[(3-bromo-5-nitrophenyl)methyl]-1-benzothiophen-5-amine (PubChem CID 103350867) has the molecular formula C15H11BrN2O2S and a molecular weight of 363.24 g/mol. Its IUPAC name is N-[(3-bromo-5-nitrophenyl)methyl]-1-benzothiophen-5-amine.

Molecular Properties

Compound NameN-[(3-bromo-5-nitrophenyl)methyl]-1-benzothiophen-5-amine
PubChem CID103350867
Molecular FormulaC15H11BrN2O2S
Molecular Weight363.24 g/mol
Exact Mass361.97
IUPAC NameN-[(3-bromo-5-nitrophenyl)methyl]-1-benzothiophen-5-amine
SMILESO=[N+]([O-])c1cc(Br)cc(CNc2ccc3sccc3c2)c1
InChIInChI=1S/C15H11BrN2O2S/c16-12-5-10(6-14(8-12)18(19)20)9-17-13-1-2-15-11(7-13)3-4-21-15/h1-8,17H,9H2
InChIKeyBRPKCAPGFJETQH-UHFFFAOYSA-N
XLogP5.18
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.24
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(5-nitrothiophen-3-yl)methyl]-1-benzothiophen-5-amine
CID 60812580
N-[(3-bromo-5-nitrophenyl)methyl]thiophen-3-amine
CID 103350889
N-[(3-bromo-5-nitrophenyl)methyl]-4-chloroaniline
CID 103350487
N-[(2-chloro-5-nitrophenyl)methyl]-1-benzothiophen-5-amine
CID 43687790
1-N-[(3-bromo-5-nitrophenyl)methyl]-4-N,4-N-dimethylbenzene-1,4-diamine
CID 103350593
N-[(3-bromo-5-nitrophenyl)methyl]-3-methoxyaniline
CID 103350517
4-[(1-benzothiophen-5-ylamino)methyl]phenol
CID 43687694
N-[(3-bromo-5-nitrophenyl)methyl]-2,6-difluoroaniline
CID 103350543
N-(thiophen-2-ylmethyl)-1-benzothiophen-5-amine
CID 43687735
4-bromo-N-[(3-bromo-5-nitrophenyl)methyl]-2-chloroaniline
CID 103350554
N-[(3-bromo-5-nitrophenyl)methyl]-2-fluoroaniline
CID 103350497
N-[(3-bromo-5-nitrophenyl)methyl]-2-methylaniline
CID 103350523

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-nitrophenyl)methyl]-1-benzothiophen-5-amine?
The IUPAC name of N-[(3-bromo-5-nitrophenyl)methyl]-1-benzothiophen-5-amine (CID 103350867) is N-[(3-bromo-5-nitrophenyl)methyl]-1-benzothiophen-5-amine.
What is the SMILES notation for N-[(3-bromo-5-nitrophenyl)methyl]-1-benzothiophen-5-amine?
The canonical SMILES for N-[(3-bromo-5-nitrophenyl)methyl]-1-benzothiophen-5-amine is O=[N+]([O-])c1cc(Br)cc(CNc2ccc3sccc3c2)c1.
What is the InChIKey of N-[(3-bromo-5-nitrophenyl)methyl]-1-benzothiophen-5-amine?
The InChIKey is BRPKCAPGFJETQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2O2S/c16-12-5-10(6-14(8-12)18(19)20)9-17-13-1-2-15-11(7-13)3-4-21-15/h1-8,17H,9H2.
What are the key properties of N-[(3-bromo-5-nitrophenyl)methyl]-1-benzothiophen-5-amine?
N-[(3-bromo-5-nitrophenyl)methyl]-1-benzothiophen-5-amine has a molecular weight of 363.24 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-nitrophenyl)methyl]-1-benzothiophen-5-amine is sourced from PubChem (CID 103350867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).