N-(2-bromo-4-methyl-5-nitrophenyl)-2,3-dihydro-1H-inden-2-amine

C16H15BrN2O2 — CID 104815010

IUPACN-(2-bromo-4-methyl-5-nitrophenyl)-2,3-dihydro-1H-inden-2-amine
SMILESCc1cc(Br)c(NC2Cc3ccccc3C2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H15BrN2O2/c1-10-6-14(17)15(9-16(10)19(20)21)18-13-7-11-4-2-3-5-12(11)8-13/h2-6,9,13,18H,7-8H2,1H3
InChIKeyCMUCLYNDGPXKHQ-UHFFFAOYSA-N
MW347.21 g/mol
LogP4.25
Rot. Bonds3

About N-(2-bromo-4-methyl-5-nitrophenyl)-2,3-dihydro-1H-inden-2-amine

N-(2-bromo-4-methyl-5-nitrophenyl)-2,3-dihydro-1H-inden-2-amine (PubChem CID 104815010) has the molecular formula C16H15BrN2O2 and a molecular weight of 347.21 g/mol. Its IUPAC name is N-(2-bromo-4-methyl-5-nitrophenyl)-2,3-dihydro-1H-inden-2-amine.

Molecular Properties

Compound NameN-(2-bromo-4-methyl-5-nitrophenyl)-2,3-dihydro-1H-inden-2-amine
PubChem CID104815010
Molecular FormulaC16H15BrN2O2
Molecular Weight347.21 g/mol
Exact Mass346.03
IUPAC NameN-(2-bromo-4-methyl-5-nitrophenyl)-2,3-dihydro-1H-inden-2-amine
SMILESCc1cc(Br)c(NC2Cc3ccccc3C2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H15BrN2O2/c1-10-6-14(17)15(9-16(10)19(20)21)18-13-7-11-4-2-3-5-12(11)8-13/h2-6,9,13,18H,7-8H2,1H3
InChIKeyCMUCLYNDGPXKHQ-UHFFFAOYSA-N
XLogP4.25
TPSA55.17 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 ≤ 54.25
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

2-bromo-N-(4,4-dimethylcyclohexyl)-4-methyl-5-nitroaniline
CID 104814801
3-N-(2-bromo-4-methyl-5-nitrophenyl)cyclopentane-1,3-diamine
CID 113456247
2-bromo-N-(4-ethylcyclohexyl)-4-methyl-5-nitroaniline
CID 104815054
N-(2-bromo-4-methyl-5-nitrophenyl)oxepan-4-amine
CID 104814761
N-(2-bromo-4-methyl-5-nitrophenyl)-1,1-dioxothiolan-3-amine
CID 104814909
1-N-(2-bromo-4-methyl-5-nitrophenyl)cyclohexane-1,3-diamine
CID 104814980
N-(2-bromo-4-methyl-5-nitrophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-amine
CID 102774247
N-(2-bromo-4-methyl-5-nitrophenyl)-4-ethylcycloheptan-1-amine
CID 104814806
tert-butyl N-[3-(2-bromo-4-methyl-5-nitroanilino)cyclopentyl]carbamate
CID 113456259
N-(2,3-dihydro-1H-inden-2-yl)-5-methyl-3-nitropyridin-2-amine
CID 104695809
2-bromo-N-(1-cyclopropylethyl)-4-methyl-5-nitroaniline
CID 113456266
N-(2,3-dihydro-1H-inden-2-yl)-6-methyl-3-nitropyridin-2-amine
CID 104695781

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-methyl-5-nitrophenyl)-2,3-dihydro-1H-inden-2-amine?
The IUPAC name of N-(2-bromo-4-methyl-5-nitrophenyl)-2,3-dihydro-1H-inden-2-amine (CID 104815010) is N-(2-bromo-4-methyl-5-nitrophenyl)-2,3-dihydro-1H-inden-2-amine.
What is the SMILES notation for N-(2-bromo-4-methyl-5-nitrophenyl)-2,3-dihydro-1H-inden-2-amine?
The canonical SMILES for N-(2-bromo-4-methyl-5-nitrophenyl)-2,3-dihydro-1H-inden-2-amine is Cc1cc(Br)c(NC2Cc3ccccc3C2)cc1[N+](=O)[O-].
What is the InChIKey of N-(2-bromo-4-methyl-5-nitrophenyl)-2,3-dihydro-1H-inden-2-amine?
The InChIKey is CMUCLYNDGPXKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O2/c1-10-6-14(17)15(9-16(10)19(20)21)18-13-7-11-4-2-3-5-12(11)8-13/h2-6,9,13,18H,7-8H2,1H3.
What are the key properties of N-(2-bromo-4-methyl-5-nitrophenyl)-2,3-dihydro-1H-inden-2-amine?
N-(2-bromo-4-methyl-5-nitrophenyl)-2,3-dihydro-1H-inden-2-amine has a molecular weight of 347.21 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-methyl-5-nitrophenyl)-2,3-dihydro-1H-inden-2-amine is sourced from PubChem (CID 104815010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).