4-chloro-N-[(4-methyloxan-4-yl)methyl]-2-nitroaniline

C13H17ClN2O3 — CID 103742963

IUPAC4-chloro-N-[(4-methyloxan-4-yl)methyl]-2-nitroaniline
SMILESCC1(CNc2ccc(Cl)cc2[N+](=O)[O-])CCOCC1
InChIInChI=1S/C13H17ClN2O3/c1-13(4-6-19-7-5-13)9-15-11-3-2-10(14)8-12(11)16(17)18/h2-3,8,15H,4-7,9H2,1H3
InChIKeyKGIGOCIKDVKJTL-UHFFFAOYSA-N
MW284.74 g/mol
LogP3.48
Rot. Bonds4

About 4-chloro-N-[(4-methyloxan-4-yl)methyl]-2-nitroaniline

4-chloro-N-[(4-methyloxan-4-yl)methyl]-2-nitroaniline (PubChem CID 103742963) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is 4-chloro-N-[(4-methyloxan-4-yl)methyl]-2-nitroaniline.

Molecular Properties

Compound Name4-chloro-N-[(4-methyloxan-4-yl)methyl]-2-nitroaniline
PubChem CID103742963
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name4-chloro-N-[(4-methyloxan-4-yl)methyl]-2-nitroaniline
SMILESCC1(CNc2ccc(Cl)cc2[N+](=O)[O-])CCOCC1
InChIInChI=1S/C13H17ClN2O3/c1-13(4-6-19-7-5-13)9-15-11-3-2-10(14)8-12(11)16(17)18/h2-3,8,15H,4-7,9H2,1H3
InChIKeyKGIGOCIKDVKJTL-UHFFFAOYSA-N
XLogP3.48
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 53.48
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-iodo-N-[(4-methyloxan-4-yl)methyl]-4-nitroaniline
CID 113253052
4-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methylamino]-3-nitrobenzonitrile
CID 133274696
1-[4-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methylamino]-3-nitrophenyl]ethanone
CID 133274691
4-bromo-N-[(1-methylcyclopentyl)methyl]-2-nitroaniline
CID 55261407
4-chloro-N-(1-methylcyclopentyl)-2-nitroaniline
CID 61368894
N-(4-ethylphenyl)-4-[(4-methyloxan-4-yl)methylamino]-N-(2-methylpropyl)-3-nitrobenzenesulfonamide
CID 121414586
3-(4-chloro-2-nitroanilino)oxolane-3-carboxylic acid
CID 64887931
N-[(4-methyloxan-4-yl)methyl]-2-nitropyridin-3-amine
CID 113253043
4-[(4-ethyloxan-4-yl)methylamino]-3-nitrobenzenesulfonamide
CID 90410818
4-chloro-N-(2-methoxyethyl)-2-nitroaniline
CID 28542742
N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-methoxy-2-nitroaniline
CID 103989943
N-[(4-chlorophenyl)methyl]-4-methyl-2-nitroaniline
CID 43349332

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(4-methyloxan-4-yl)methyl]-2-nitroaniline?
The IUPAC name of 4-chloro-N-[(4-methyloxan-4-yl)methyl]-2-nitroaniline (CID 103742963) is 4-chloro-N-[(4-methyloxan-4-yl)methyl]-2-nitroaniline.
What is the SMILES notation for 4-chloro-N-[(4-methyloxan-4-yl)methyl]-2-nitroaniline?
The canonical SMILES for 4-chloro-N-[(4-methyloxan-4-yl)methyl]-2-nitroaniline is CC1(CNc2ccc(Cl)cc2[N+](=O)[O-])CCOCC1.
What is the InChIKey of 4-chloro-N-[(4-methyloxan-4-yl)methyl]-2-nitroaniline?
The InChIKey is KGIGOCIKDVKJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-13(4-6-19-7-5-13)9-15-11-3-2-10(14)8-12(11)16(17)18/h2-3,8,15H,4-7,9H2,1H3.
What are the key properties of 4-chloro-N-[(4-methyloxan-4-yl)methyl]-2-nitroaniline?
4-chloro-N-[(4-methyloxan-4-yl)methyl]-2-nitroaniline has a molecular weight of 284.74 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(4-methyloxan-4-yl)methyl]-2-nitroaniline is sourced from PubChem (CID 103742963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).