N-(3-chloro-4-nitrophenyl)-2-propan-2-yloxan-4-amine

C14H19ClN2O3 — CID 82865046

IUPACN-(3-chloro-4-nitrophenyl)-2-propan-2-yloxan-4-amine
SMILESCC(C)C1CC(Nc2ccc([N+](=O)[O-])c(Cl)c2)CCO1
InChIInChI=1S/C14H19ClN2O3/c1-9(2)14-8-11(5-6-20-14)16-10-3-4-13(17(18)19)12(15)7-10/h3-4,7,9,11,14,16H,5-6,8H2,1-2H3
InChIKeyLVIOTVYYJBYTHP-UHFFFAOYSA-N
MW298.77 g/mol
LogP3.86
Rot. Bonds4

About N-(3-chloro-4-nitrophenyl)-2-propan-2-yloxan-4-amine

N-(3-chloro-4-nitrophenyl)-2-propan-2-yloxan-4-amine (PubChem CID 82865046) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is N-(3-chloro-4-nitrophenyl)-2-propan-2-yloxan-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-nitrophenyl)-2-propan-2-yloxan-4-amine
PubChem CID82865046
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC NameN-(3-chloro-4-nitrophenyl)-2-propan-2-yloxan-4-amine
SMILESCC(C)C1CC(Nc2ccc([N+](=O)[O-])c(Cl)c2)CCO1
InChIInChI=1S/C14H19ClN2O3/c1-9(2)14-8-11(5-6-20-14)16-10-3-4-13(17(18)19)12(15)7-10/h3-4,7,9,11,14,16H,5-6,8H2,1-2H3
InChIKeyLVIOTVYYJBYTHP-UHFFFAOYSA-N
XLogP3.86
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 53.86
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

3-chloro-4-nitro-N-(4-propan-2-ylcyclohexyl)aniline
CID 82864304
3-chloro-N-(3-methylcyclobutyl)-4-nitroaniline
CID 103562261
N-(3-chloro-4-nitrophenyl)oxetan-3-amine
CID 82864147
3-chloro-N-(1-cyclohexylethyl)-4-nitroaniline
CID 82864806
N-(6-bromonaphthalen-2-yl)-2-propan-2-yloxan-4-amine
CID 81266205
3-methyl-4-nitro-N-(3-propan-2-ylcyclohexyl)aniline
CID 107448438
N-(2-chloro-4,6-difluorophenyl)-2-propan-2-yloxan-4-amine
CID 83081632
4-chloro-N-(3-cyclopropylcyclohexyl)-3-nitroaniline
CID 64594680
N-(3-methoxy-4-nitrophenyl)-2-phenyloxan-4-amine
CID 133474059
N-(2-bromo-5-chlorophenyl)-2-propan-2-yloxan-4-amine
CID 81271301
5-methyl-N-(2-propan-2-yloxan-4-yl)pyridin-3-amine
CID 103932306
N-(4-chloro-3-nitrophenyl)-1,4-dioxaspiro[4.5]decan-8-amine
CID 43719499

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-nitrophenyl)-2-propan-2-yloxan-4-amine?
The IUPAC name of N-(3-chloro-4-nitrophenyl)-2-propan-2-yloxan-4-amine (CID 82865046) is N-(3-chloro-4-nitrophenyl)-2-propan-2-yloxan-4-amine.
What is the SMILES notation for N-(3-chloro-4-nitrophenyl)-2-propan-2-yloxan-4-amine?
The canonical SMILES for N-(3-chloro-4-nitrophenyl)-2-propan-2-yloxan-4-amine is CC(C)C1CC(Nc2ccc([N+](=O)[O-])c(Cl)c2)CCO1.
What is the InChIKey of N-(3-chloro-4-nitrophenyl)-2-propan-2-yloxan-4-amine?
The InChIKey is LVIOTVYYJBYTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-9(2)14-8-11(5-6-20-14)16-10-3-4-13(17(18)19)12(15)7-10/h3-4,7,9,11,14,16H,5-6,8H2,1-2H3.
What are the key properties of N-(3-chloro-4-nitrophenyl)-2-propan-2-yloxan-4-amine?
N-(3-chloro-4-nitrophenyl)-2-propan-2-yloxan-4-amine has a molecular weight of 298.77 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-nitrophenyl)-2-propan-2-yloxan-4-amine is sourced from PubChem (CID 82865046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).