N-(3-chloro-2-nitrophenyl)-2,2-diethyloxan-4-amine

C15H21ClN2O3 — CID 104836068

IUPACN-(3-chloro-2-nitrophenyl)-2,2-diethyloxan-4-amine
SMILESCCC1(CC)CC(Nc2cccc(Cl)c2[N+](=O)[O-])CCO1
InChIInChI=1S/C15H21ClN2O3/c1-3-15(4-2)10-11(8-9-21-15)17-13-7-5-6-12(16)14(13)18(19)20/h5-7,11,17H,3-4,8-10H2,1-2H3
InChIKeyQQPBYOBWFCMOAS-UHFFFAOYSA-N
MW312.80 g/mol
LogP4.40
Rot. Bonds5

About N-(3-chloro-2-nitrophenyl)-2,2-diethyloxan-4-amine

N-(3-chloro-2-nitrophenyl)-2,2-diethyloxan-4-amine (PubChem CID 104836068) has the molecular formula C15H21ClN2O3 and a molecular weight of 312.80 g/mol. Its IUPAC name is N-(3-chloro-2-nitrophenyl)-2,2-diethyloxan-4-amine.

Molecular Properties

Compound NameN-(3-chloro-2-nitrophenyl)-2,2-diethyloxan-4-amine
PubChem CID104836068
Molecular FormulaC15H21ClN2O3
Molecular Weight312.80 g/mol
Exact Mass312.12
IUPAC NameN-(3-chloro-2-nitrophenyl)-2,2-diethyloxan-4-amine
SMILESCCC1(CC)CC(Nc2cccc(Cl)c2[N+](=O)[O-])CCO1
InChIInChI=1S/C15H21ClN2O3/c1-3-15(4-2)10-11(8-9-21-15)17-13-7-5-6-12(16)14(13)18(19)20/h5-7,11,17H,3-4,8-10H2,1-2H3
InChIKeyQQPBYOBWFCMOAS-UHFFFAOYSA-N
XLogP4.40
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 ≤ 54.40
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

N-(3-chloro-2-nitrophenyl)oxan-4-amine
CID 104835729
1-N-(2,2-diethyloxan-4-yl)-4-nitrobenzene-1,2-diamine
CID 83035182
6-chloro-N-(2,2-diethyloxan-4-yl)-4-nitropyridin-2-amine
CID 103889061
2,2-dimethyl-N-(3-methyl-2-nitrophenyl)oxan-4-amine
CID 102605268
2-[(2,2-diethyloxan-4-yl)amino]benzenesulfonamide
CID 83037092
N-(3-chloro-2-nitrophenyl)-1-methylpyrrolidin-3-amine
CID 113458877
1-N-(2,2-diethyloxan-4-yl)-4-nitrobenzene-1,3-diamine
CID 106749518
N-(3-fluoro-2-nitrophenyl)-6-oxaspiro[4.5]decan-9-amine
CID 133377810
2-chloro-4-N-(2,2-diethyloxan-4-yl)-5-methylbenzene-1,4-diamine
CID 83028148
3,6-dichloro-N-(2,2-diethyloxan-4-yl)pyridazin-4-amine
CID 83028580
2-[(2,2-diethyloxan-4-yl)amino]-6-fluorobenzenecarbothioamide
CID 83036685
N-(3-chloro-2-nitrophenyl)-1-cyclopropylpyrrolidin-3-amine
CID 104835856

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-nitrophenyl)-2,2-diethyloxan-4-amine?
The IUPAC name of N-(3-chloro-2-nitrophenyl)-2,2-diethyloxan-4-amine (CID 104836068) is N-(3-chloro-2-nitrophenyl)-2,2-diethyloxan-4-amine.
What is the SMILES notation for N-(3-chloro-2-nitrophenyl)-2,2-diethyloxan-4-amine?
The canonical SMILES for N-(3-chloro-2-nitrophenyl)-2,2-diethyloxan-4-amine is CCC1(CC)CC(Nc2cccc(Cl)c2[N+](=O)[O-])CCO1.
What is the InChIKey of N-(3-chloro-2-nitrophenyl)-2,2-diethyloxan-4-amine?
The InChIKey is QQPBYOBWFCMOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O3/c1-3-15(4-2)10-11(8-9-21-15)17-13-7-5-6-12(16)14(13)18(19)20/h5-7,11,17H,3-4,8-10H2,1-2H3.
What are the key properties of N-(3-chloro-2-nitrophenyl)-2,2-diethyloxan-4-amine?
N-(3-chloro-2-nitrophenyl)-2,2-diethyloxan-4-amine has a molecular weight of 312.80 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-nitrophenyl)-2,2-diethyloxan-4-amine is sourced from PubChem (CID 104836068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).