N-(5-chloro-2-methyl-4-nitrophenyl)-2-propyloxan-4-amine

C15H21ClN2O3 — CID 104668013

IUPACN-(5-chloro-2-methyl-4-nitrophenyl)-2-propyloxan-4-amine
SMILESCCCC1CC(Nc2cc(Cl)c([N+](=O)[O-])cc2C)CCO1
InChIInChI=1S/C15H21ClN2O3/c1-3-4-12-8-11(5-6-21-12)17-14-9-13(16)15(18(19)20)7-10(14)2/h7,9,11-12,17H,3-6,8H2,1-2H3
InChIKeyXGPORUGMDQVBRF-UHFFFAOYSA-N
MW312.80 g/mol
LogP4.32
Rot. Bonds5

About N-(5-chloro-2-methyl-4-nitrophenyl)-2-propyloxan-4-amine

N-(5-chloro-2-methyl-4-nitrophenyl)-2-propyloxan-4-amine (PubChem CID 104668013) has the molecular formula C15H21ClN2O3 and a molecular weight of 312.80 g/mol. Its IUPAC name is N-(5-chloro-2-methyl-4-nitrophenyl)-2-propyloxan-4-amine.

Molecular Properties

Compound NameN-(5-chloro-2-methyl-4-nitrophenyl)-2-propyloxan-4-amine
PubChem CID104668013
Molecular FormulaC15H21ClN2O3
Molecular Weight312.80 g/mol
Exact Mass312.12
IUPAC NameN-(5-chloro-2-methyl-4-nitrophenyl)-2-propyloxan-4-amine
SMILESCCCC1CC(Nc2cc(Cl)c([N+](=O)[O-])cc2C)CCO1
InChIInChI=1S/C15H21ClN2O3/c1-3-4-12-8-11(5-6-21-12)17-14-9-13(16)15(18(19)20)7-10(14)2/h7,9,11-12,17H,3-6,8H2,1-2H3
InChIKeyXGPORUGMDQVBRF-UHFFFAOYSA-N
XLogP4.32
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

5-chloro-N-(3-ethylcyclohexyl)-2-methyl-4-nitroaniline
CID 115555954
N-(5-chloro-2-methyl-4-nitrophenyl)cyclooctanamine
CID 115555651
cis-(1R,3S)-3-(5-chloro-2-methyl-4-nitroanilino)cyclopentane-1-carboxylic acid
CID 106322001
5-chloro-N-(4,4-dimethylcyclohexyl)-2-methyl-4-nitroaniline
CID 115555935
5-chloro-2-methyl-4-nitro-N-(3-propan-2-ylcyclobutyl)aniline
CID 103562331
4-(5-chloro-2-methyl-4-nitroanilino)cyclohexane-1-carboxylic acid
CID 115555381
N-(2,6-dichlorophenyl)-2-propyloxan-4-amine
CID 65468926
2,5-dimethyl-4-nitro-N-(4-propylcyclohexyl)aniline
CID 103145164
5-chloro-N-(2-ethylcyclohexyl)-2-methyl-4-nitroaniline
CID 115555784
5-chloro-N-(1,4-dioxan-2-ylmethyl)-2-methyl-4-nitroaniline
CID 115555745
3-(5-chloro-2-methyl-4-nitroanilino)-N-cyclopropylpropanamide
CID 115555993
8-N-(5-chloro-2-methyl-4-nitrophenyl)-2-oxabicyclo[4.2.0]octane-7,8-diamine
CID 115556132

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methyl-4-nitrophenyl)-2-propyloxan-4-amine?
The IUPAC name of N-(5-chloro-2-methyl-4-nitrophenyl)-2-propyloxan-4-amine (CID 104668013) is N-(5-chloro-2-methyl-4-nitrophenyl)-2-propyloxan-4-amine.
What is the SMILES notation for N-(5-chloro-2-methyl-4-nitrophenyl)-2-propyloxan-4-amine?
The canonical SMILES for N-(5-chloro-2-methyl-4-nitrophenyl)-2-propyloxan-4-amine is CCCC1CC(Nc2cc(Cl)c([N+](=O)[O-])cc2C)CCO1.
What is the InChIKey of N-(5-chloro-2-methyl-4-nitrophenyl)-2-propyloxan-4-amine?
The InChIKey is XGPORUGMDQVBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O3/c1-3-4-12-8-11(5-6-21-12)17-14-9-13(16)15(18(19)20)7-10(14)2/h7,9,11-12,17H,3-6,8H2,1-2H3.
What are the key properties of N-(5-chloro-2-methyl-4-nitrophenyl)-2-propyloxan-4-amine?
N-(5-chloro-2-methyl-4-nitrophenyl)-2-propyloxan-4-amine has a molecular weight of 312.80 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methyl-4-nitrophenyl)-2-propyloxan-4-amine is sourced from PubChem (CID 104668013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).