N-[(2-chloro-6-nitrophenyl)methyl]-2,3-dihydro-1H-inden-1-amine

C16H15ClN2O2 — CID 63746470

IUPACN-[(2-chloro-6-nitrophenyl)methyl]-2,3-dihydro-1H-inden-1-amine
SMILESO=[N+]([O-])c1cccc(Cl)c1CNC1CCc2ccccc21
InChIInChI=1S/C16H15ClN2O2/c17-14-6-3-7-16(19(20)21)13(14)10-18-15-9-8-11-4-1-2-5-12(11)15/h1-7,15,18H,8-10H2
InChIKeyQXLDDVWXITUIIB-UHFFFAOYSA-N
MW302.76 g/mol
LogP4.03
Rot. Bonds4

About N-[(2-chloro-6-nitrophenyl)methyl]-2,3-dihydro-1H-inden-1-amine

N-[(2-chloro-6-nitrophenyl)methyl]-2,3-dihydro-1H-inden-1-amine (PubChem CID 63746470) has the molecular formula C16H15ClN2O2 and a molecular weight of 302.76 g/mol. Its IUPAC name is N-[(2-chloro-6-nitrophenyl)methyl]-2,3-dihydro-1H-inden-1-amine.

Molecular Properties

Compound NameN-[(2-chloro-6-nitrophenyl)methyl]-2,3-dihydro-1H-inden-1-amine
PubChem CID63746470
Molecular FormulaC16H15ClN2O2
Molecular Weight302.76 g/mol
Exact Mass302.08
IUPAC NameN-[(2-chloro-6-nitrophenyl)methyl]-2,3-dihydro-1H-inden-1-amine
SMILESO=[N+]([O-])c1cccc(Cl)c1CNC1CCc2ccccc21
InChIInChI=1S/C16H15ClN2O2/c17-14-6-3-7-16(19(20)21)13(14)10-18-15-9-8-11-4-1-2-5-12(11)15/h1-7,15,18H,8-10H2
InChIKeyQXLDDVWXITUIIB-UHFFFAOYSA-N
XLogP4.03
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 54.03
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

N-[(2-chloro-6-fluorophenyl)methyl]-2,3-dihydro-1H-inden-1-amine
CID 43181892
N-[(2-chloro-5-nitrophenyl)methyl]-2,3-dihydro-1H-inden-1-amine
CID 43462323
N-[2-(2-nitrophenyl)ethyl]-2,3-dihydro-1H-inden-1-amine
CID 63062965
N-[(2-chloro-6-nitrophenyl)methyl]-2,3-dimethylcyclopentan-1-amine
CID 64908935
N-(2-chloro-6-nitrophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 63541987
N-[(2,6-difluorophenyl)methyl]-2,3-dihydro-1H-inden-1-amine
CID 43181872
N-(3-chloro-4-nitrophenyl)-2,3-dihydro-1H-inden-1-amine
CID 82863704
N-[(2-chloro-6-nitrophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 63745980
N-[(2-chloro-6-nitrophenyl)methyl]-2,2,3,3-tetramethylcyclopropan-1-amine
CID 79358443
N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 47008998
N-[(2,3,6-trichlorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 43234580
(2-chloro-6-nitrophenyl)methylhydrazine
CID 63746619

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-nitrophenyl)methyl]-2,3-dihydro-1H-inden-1-amine?
The IUPAC name of N-[(2-chloro-6-nitrophenyl)methyl]-2,3-dihydro-1H-inden-1-amine (CID 63746470) is N-[(2-chloro-6-nitrophenyl)methyl]-2,3-dihydro-1H-inden-1-amine.
What is the SMILES notation for N-[(2-chloro-6-nitrophenyl)methyl]-2,3-dihydro-1H-inden-1-amine?
The canonical SMILES for N-[(2-chloro-6-nitrophenyl)methyl]-2,3-dihydro-1H-inden-1-amine is O=[N+]([O-])c1cccc(Cl)c1CNC1CCc2ccccc21.
What is the InChIKey of N-[(2-chloro-6-nitrophenyl)methyl]-2,3-dihydro-1H-inden-1-amine?
The InChIKey is QXLDDVWXITUIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O2/c17-14-6-3-7-16(19(20)21)13(14)10-18-15-9-8-11-4-1-2-5-12(11)15/h1-7,15,18H,8-10H2.
What are the key properties of N-[(2-chloro-6-nitrophenyl)methyl]-2,3-dihydro-1H-inden-1-amine?
N-[(2-chloro-6-nitrophenyl)methyl]-2,3-dihydro-1H-inden-1-amine has a molecular weight of 302.76 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-nitrophenyl)methyl]-2,3-dihydro-1H-inden-1-amine is sourced from PubChem (CID 63746470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).