N-(4-chloro-2-nitrophenyl)-4-methylcycloheptan-1-amine

C14H19ClN2O2 — CID 65081347

IUPACN-(4-chloro-2-nitrophenyl)-4-methylcycloheptan-1-amine
SMILESCC1CCCC(Nc2ccc(Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H19ClN2O2/c1-10-3-2-4-12(7-5-10)16-13-8-6-11(15)9-14(13)17(18)19/h6,8-10,12,16H,2-5,7H2,1H3
InChIKeyVVXJQRZJQPFFFR-UHFFFAOYSA-N
MW282.77 g/mol
LogP4.63
Rot. Bonds3

About N-(4-chloro-2-nitrophenyl)-4-methylcycloheptan-1-amine

N-(4-chloro-2-nitrophenyl)-4-methylcycloheptan-1-amine (PubChem CID 65081347) has the molecular formula C14H19ClN2O2 and a molecular weight of 282.77 g/mol. Its IUPAC name is N-(4-chloro-2-nitrophenyl)-4-methylcycloheptan-1-amine.

Molecular Properties

Compound NameN-(4-chloro-2-nitrophenyl)-4-methylcycloheptan-1-amine
PubChem CID65081347
Molecular FormulaC14H19ClN2O2
Molecular Weight282.77 g/mol
Exact Mass282.11
IUPAC NameN-(4-chloro-2-nitrophenyl)-4-methylcycloheptan-1-amine
SMILESCC1CCCC(Nc2ccc(Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H19ClN2O2/c1-10-3-2-4-12(7-5-10)16-13-8-6-11(15)9-14(13)17(18)19/h6,8-10,12,16H,2-5,7H2,1H3
InChIKeyVVXJQRZJQPFFFR-UHFFFAOYSA-N
XLogP4.63
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 54.63
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-methylcyclohexyl)-2-nitroaniline
CID 43317145
N-(4-chloro-2-nitrophenyl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 65470702
N-(4-chloro-2-iodophenyl)-4-methylcycloheptan-1-amine
CID 107631855
N-(5-chloro-2-nitrophenyl)cycloheptanamine
CID 22922481
N-cyclobutyl-4-iodo-2-nitroaniline
CID 63713876
4-chloro-N-(2-methylsulfanylcyclopentyl)-2-nitroaniline
CID 103703976
2-chloro-N-(4-methylcyclohexyl)-4-nitroaniline
CID 43081290
4-methyl-N-(3-methyl-4-nitrophenyl)cycloheptan-1-amine
CID 65080487
4-[(3-methylcyclohexyl)amino]-3-nitrobenzonitrile
CID 43428258
4-(cyclohexylamino)-N-methyl-3-nitrobenzenesulfonamide
CID 9186979
N-(4-chloro-2-nitrophenyl)-2-thiaspiro[3.3]heptan-6-amine
CID 141428223
5-chloro-2-fluoro-N-(4-methylcyclohexyl)aniline
CID 43438410

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-nitrophenyl)-4-methylcycloheptan-1-amine?
The IUPAC name of N-(4-chloro-2-nitrophenyl)-4-methylcycloheptan-1-amine (CID 65081347) is N-(4-chloro-2-nitrophenyl)-4-methylcycloheptan-1-amine.
What is the SMILES notation for N-(4-chloro-2-nitrophenyl)-4-methylcycloheptan-1-amine?
The canonical SMILES for N-(4-chloro-2-nitrophenyl)-4-methylcycloheptan-1-amine is CC1CCCC(Nc2ccc(Cl)cc2[N+](=O)[O-])CC1.
What is the InChIKey of N-(4-chloro-2-nitrophenyl)-4-methylcycloheptan-1-amine?
The InChIKey is VVXJQRZJQPFFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O2/c1-10-3-2-4-12(7-5-10)16-13-8-6-11(15)9-14(13)17(18)19/h6,8-10,12,16H,2-5,7H2,1H3.
What are the key properties of N-(4-chloro-2-nitrophenyl)-4-methylcycloheptan-1-amine?
N-(4-chloro-2-nitrophenyl)-4-methylcycloheptan-1-amine has a molecular weight of 282.77 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-nitrophenyl)-4-methylcycloheptan-1-amine is sourced from PubChem (CID 65081347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).