1-[(4-bromo-2-nitrophenyl)methyl]-2,3-dihydroinden-1-amine

C16H15BrN2O2 — CID 114382796

IUPAC1-[(4-bromo-2-nitrophenyl)methyl]-2,3-dihydroinden-1-amine
SMILESNC1(Cc2ccc(Br)cc2[N+](=O)[O-])CCc2ccccc21
InChIInChI=1S/C16H15BrN2O2/c17-13-6-5-12(15(9-13)19(20)21)10-16(18)8-7-11-3-1-2-4-14(11)16/h1-6,9H,7-8,10,18H2
InChIKeyIPQYQOXUZPHWDL-UHFFFAOYSA-N
MW347.21 g/mol
LogP3.70
Rot. Bonds3

About 1-[(4-bromo-2-nitrophenyl)methyl]-2,3-dihydroinden-1-amine

1-[(4-bromo-2-nitrophenyl)methyl]-2,3-dihydroinden-1-amine (PubChem CID 114382796) has the molecular formula C16H15BrN2O2 and a molecular weight of 347.21 g/mol. Its IUPAC name is 1-[(4-bromo-2-nitrophenyl)methyl]-2,3-dihydroinden-1-amine.

Molecular Properties

Compound Name1-[(4-bromo-2-nitrophenyl)methyl]-2,3-dihydroinden-1-amine
PubChem CID114382796
Molecular FormulaC16H15BrN2O2
Molecular Weight347.21 g/mol
Exact Mass346.03
IUPAC Name1-[(4-bromo-2-nitrophenyl)methyl]-2,3-dihydroinden-1-amine
SMILESNC1(Cc2ccc(Br)cc2[N+](=O)[O-])CCc2ccccc21
InChIInChI=1S/C16H15BrN2O2/c17-13-6-5-12(15(9-13)19(20)21)10-16(18)8-7-11-3-1-2-4-14(11)16/h1-6,9H,7-8,10,18H2
InChIKeyIPQYQOXUZPHWDL-UHFFFAOYSA-N
XLogP3.70
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.21
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

1-[(4-chloro-2-nitrophenyl)methyl]-2,3-dihydroinden-1-amine
CID 65406091
1-[(2-fluoro-3-nitrophenyl)methyl]-2,3-dihydroinden-1-amine
CID 107353722
5-[(4-bromo-2-fluorophenyl)methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-amine
CID 63407465
1-[(4-nitrophenyl)methyl]-2,3-dihydroinden-1-amine
CID 65406090
4-bromo-1-[[1-(1-bromoethyl)cyclopropyl]methyl]-2-nitrobenzene
CID 106798641
[1-[(4-bromo-2-nitrophenyl)methyl]cyclohexyl]methanamine
CID 114382765
[1-[(4-bromo-2-nitrophenyl)methyl]cycloheptyl]methanamine
CID 114382779
1-[(4-bromothiophen-2-yl)methyl]-2,3-dihydroinden-1-amine
CID 55096011
1-[(4-bromo-2-nitrophenyl)methyl]cyclopentane-1-carboxylic acid
CID 114382153
1-[(4-bromo-2-nitrophenyl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile
CID 114382754
1-[(4-chloro-2-fluorophenyl)methyl]-2,3-dihydroinden-1-amine
CID 114853430
1-[(4-bromo-2-nitrophenyl)methoxymethyl]cycloheptan-1-amine
CID 114381927

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2-nitrophenyl)methyl]-2,3-dihydroinden-1-amine?
The IUPAC name of 1-[(4-bromo-2-nitrophenyl)methyl]-2,3-dihydroinden-1-amine (CID 114382796) is 1-[(4-bromo-2-nitrophenyl)methyl]-2,3-dihydroinden-1-amine.
What is the SMILES notation for 1-[(4-bromo-2-nitrophenyl)methyl]-2,3-dihydroinden-1-amine?
The canonical SMILES for 1-[(4-bromo-2-nitrophenyl)methyl]-2,3-dihydroinden-1-amine is NC1(Cc2ccc(Br)cc2[N+](=O)[O-])CCc2ccccc21.
What is the InChIKey of 1-[(4-bromo-2-nitrophenyl)methyl]-2,3-dihydroinden-1-amine?
The InChIKey is IPQYQOXUZPHWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O2/c17-13-6-5-12(15(9-13)19(20)21)10-16(18)8-7-11-3-1-2-4-14(11)16/h1-6,9H,7-8,10,18H2.
What are the key properties of 1-[(4-bromo-2-nitrophenyl)methyl]-2,3-dihydroinden-1-amine?
1-[(4-bromo-2-nitrophenyl)methyl]-2,3-dihydroinden-1-amine has a molecular weight of 347.21 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-2-nitrophenyl)methyl]-2,3-dihydroinden-1-amine is sourced from PubChem (CID 114382796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).