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

C16H15ClN2O2 — CID 115281341

IUPACN-[(4-chloro-3-nitrophenyl)methyl]-2,3-dihydro-1H-inden-5-amine
SMILESO=[N+]([O-])c1cc(CNc2ccc3c(c2)CCC3)ccc1Cl
InChIInChI=1S/C16H15ClN2O2/c17-15-7-4-11(8-16(15)19(20)21)10-18-14-6-5-12-2-1-3-13(12)9-14/h4-9,18H,1-3,10H2
InChIKeyOCUMRCUTQREALE-UHFFFAOYSA-N
MW302.76 g/mol
LogP4.35
Rot. Bonds4

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

N-[(4-chloro-3-nitrophenyl)methyl]-2,3-dihydro-1H-inden-5-amine (PubChem CID 115281341) has the molecular formula C16H15ClN2O2 and a molecular weight of 302.76 g/mol. Its IUPAC name is N-[(4-chloro-3-nitrophenyl)methyl]-2,3-dihydro-1H-inden-5-amine.

Molecular Properties

Compound NameN-[(4-chloro-3-nitrophenyl)methyl]-2,3-dihydro-1H-inden-5-amine
PubChem CID115281341
Molecular FormulaC16H15ClN2O2
Molecular Weight302.76 g/mol
Exact Mass302.08
IUPAC NameN-[(4-chloro-3-nitrophenyl)methyl]-2,3-dihydro-1H-inden-5-amine
SMILESO=[N+]([O-])c1cc(CNc2ccc3c(c2)CCC3)ccc1Cl
InChIInChI=1S/C16H15ClN2O2/c17-15-7-4-11(8-16(15)19(20)21)10-18-14-6-5-12-2-1-3-13(12)9-14/h4-9,18H,1-3,10H2
InChIKeyOCUMRCUTQREALE-UHFFFAOYSA-N
XLogP4.35
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 ≤ 54.35
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

4-chloro-N-[(3,4-dichlorophenyl)methyl]-3-nitroaniline
CID 22217217
N-[(4-chloro-3-nitrophenyl)methyl]-3,4-difluoroaniline
CID 81301254
N-[(4-chloro-3-nitrophenyl)methyl]-4-ethylaniline
CID 115281337
5-[(4-chloro-3-nitrophenyl)methoxy]-2,3-dihydro-1H-indene
CID 43350469
N-[(4-chloro-3-nitrophenyl)methyl]-4-methoxyaniline
CID 71710682
4-bromo-3-chloro-N-(2,3-dihydro-1H-inden-5-ylmethyl)aniline
CID 107619769
2-chloro-4-(2,3-dihydro-1H-inden-5-ylmethylamino)benzonitrile
CID 63939427
4-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-3-nitroaniline
CID 62121278
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 7764899
N-[(4-chloro-3-nitrophenyl)methyl]-3-methylsulfanylaniline
CID 115281331
3-chloro-2-nitro-6,7,8,9,10,11-hexahydro-5H-benzo[9]annulene
CID 142365880
2-chloro-N-[(4-chloro-3-nitrophenyl)methyl]-5-methylaniline
CID 107634704

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-nitrophenyl)methyl]-2,3-dihydro-1H-inden-5-amine?
The IUPAC name of N-[(4-chloro-3-nitrophenyl)methyl]-2,3-dihydro-1H-inden-5-amine (CID 115281341) is N-[(4-chloro-3-nitrophenyl)methyl]-2,3-dihydro-1H-inden-5-amine.
What is the SMILES notation for N-[(4-chloro-3-nitrophenyl)methyl]-2,3-dihydro-1H-inden-5-amine?
The canonical SMILES for N-[(4-chloro-3-nitrophenyl)methyl]-2,3-dihydro-1H-inden-5-amine is O=[N+]([O-])c1cc(CNc2ccc3c(c2)CCC3)ccc1Cl.
What is the InChIKey of N-[(4-chloro-3-nitrophenyl)methyl]-2,3-dihydro-1H-inden-5-amine?
The InChIKey is OCUMRCUTQREALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O2/c17-15-7-4-11(8-16(15)19(20)21)10-18-14-6-5-12-2-1-3-13(12)9-14/h4-9,18H,1-3,10H2.
What are the key properties of N-[(4-chloro-3-nitrophenyl)methyl]-2,3-dihydro-1H-inden-5-amine?
N-[(4-chloro-3-nitrophenyl)methyl]-2,3-dihydro-1H-inden-5-amine has a molecular weight of 302.76 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-3-nitrophenyl)methyl]-2,3-dihydro-1H-inden-5-amine is sourced from PubChem (CID 115281341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).