N-(2-methyl-4-nitrophenyl)-4-propylcycloheptan-1-amine

C17H26N2O2 — CID 65086964

IUPACN-(2-methyl-4-nitrophenyl)-4-propylcycloheptan-1-amine
SMILESCCCC1CCCC(Nc2ccc([N+](=O)[O-])cc2C)CC1
InChIInChI=1S/C17H26N2O2/c1-3-5-14-6-4-7-15(9-8-14)18-17-11-10-16(19(20)21)12-13(17)2/h10-12,14-15,18H,3-9H2,1-2H3
InChIKeyNQDOZXIJDQLTBQ-UHFFFAOYSA-N
MW290.41 g/mol
LogP5.06
Rot. Bonds5

About N-(2-methyl-4-nitrophenyl)-4-propylcycloheptan-1-amine

N-(2-methyl-4-nitrophenyl)-4-propylcycloheptan-1-amine (PubChem CID 65086964) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is N-(2-methyl-4-nitrophenyl)-4-propylcycloheptan-1-amine.

Molecular Properties

Compound NameN-(2-methyl-4-nitrophenyl)-4-propylcycloheptan-1-amine
PubChem CID65086964
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC NameN-(2-methyl-4-nitrophenyl)-4-propylcycloheptan-1-amine
SMILESCCCC1CCCC(Nc2ccc([N+](=O)[O-])cc2C)CC1
InChIInChI=1S/C17H26N2O2/c1-3-5-14-6-4-7-15(9-8-14)18-17-11-10-16(19(20)21)12-13(17)2/h10-12,14-15,18H,3-9H2,1-2H3
InChIKeyNQDOZXIJDQLTBQ-UHFFFAOYSA-N
XLogP5.06
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.41
LogP ≤ 55.06
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-(4-ethylcyclohexyl)-2-methyl-4-nitroaniline
CID 43719897
N-cyclopentyl-2-methyl-4-nitroaniline
CID 3683454
2-fluoro-5-nitro-N-(4-propylcyclohexyl)aniline
CID 43719007
N-(4-tert-butylcyclohexyl)-2-methyl-4-nitroaniline
CID 43719899
N-(3-cyclopropylcyclohexyl)-2-methyl-4-nitroaniline
CID 64594683
4-ethyl-N-(2-fluoro-4-nitrophenyl)cycloheptan-1-amine
CID 65083703
N-(2-methyl-3-nitrophenyl)-4-propylcycloheptan-1-amine
CID 65086869
2,5-dimethyl-4-nitro-N-(4-propylcyclohexyl)aniline
CID 103145164
N-(2,5-dimethylphenyl)-4-propylcycloheptan-1-amine
CID 65087525
2,5-dimethyl-4-[(4-propylcycloheptyl)amino]phenol
CID 106954139
4-bromo-2-nitro-N-(4-propylcyclohexyl)aniline
CID 43746554
N-(4-fluoro-3-nitrophenyl)-4-propylcycloheptan-1-amine
CID 65086819

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-4-nitrophenyl)-4-propylcycloheptan-1-amine?
The IUPAC name of N-(2-methyl-4-nitrophenyl)-4-propylcycloheptan-1-amine (CID 65086964) is N-(2-methyl-4-nitrophenyl)-4-propylcycloheptan-1-amine.
What is the SMILES notation for N-(2-methyl-4-nitrophenyl)-4-propylcycloheptan-1-amine?
The canonical SMILES for N-(2-methyl-4-nitrophenyl)-4-propylcycloheptan-1-amine is CCCC1CCCC(Nc2ccc([N+](=O)[O-])cc2C)CC1.
What is the InChIKey of N-(2-methyl-4-nitrophenyl)-4-propylcycloheptan-1-amine?
The InChIKey is NQDOZXIJDQLTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-3-5-14-6-4-7-15(9-8-14)18-17-11-10-16(19(20)21)12-13(17)2/h10-12,14-15,18H,3-9H2,1-2H3.
What are the key properties of N-(2-methyl-4-nitrophenyl)-4-propylcycloheptan-1-amine?
N-(2-methyl-4-nitrophenyl)-4-propylcycloheptan-1-amine has a molecular weight of 290.41 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-4-nitrophenyl)-4-propylcycloheptan-1-amine is sourced from PubChem (CID 65086964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).