4-(cyclohexylmethylamino)-3-nitrobenzaldehyde

C14H18N2O3 — CID 78907006

IUPAC4-(cyclohexylmethylamino)-3-nitrobenzaldehyde
SMILESO=Cc1ccc(NCC2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H18N2O3/c17-10-12-6-7-13(14(8-12)16(18)19)15-9-11-4-2-1-3-5-11/h6-8,10-11,15H,1-5,9H2
InChIKeyWAPPBBNNHJGMLQ-UHFFFAOYSA-N
MW262.31 g/mol
LogP3.40
Rot. Bonds5

About 4-(cyclohexylmethylamino)-3-nitrobenzaldehyde

4-(cyclohexylmethylamino)-3-nitrobenzaldehyde (PubChem CID 78907006) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 4-(cyclohexylmethylamino)-3-nitrobenzaldehyde.

Molecular Properties

Compound Name4-(cyclohexylmethylamino)-3-nitrobenzaldehyde
PubChem CID78907006
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name4-(cyclohexylmethylamino)-3-nitrobenzaldehyde
SMILESO=Cc1ccc(NCC2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H18N2O3/c17-10-12-6-7-13(14(8-12)16(18)19)15-9-11-4-2-1-3-5-11/h6-8,10-11,15H,1-5,9H2
InChIKeyWAPPBBNNHJGMLQ-UHFFFAOYSA-N
XLogP3.40
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(3-cyclopentylpropylamino)-3-nitrobenzaldehyde
CID 106012984
4-[(1-ethylpyrrolidin-3-yl)methylamino]-3-nitrobenzaldehyde
CID 83103928
4-[(2-methylcyclohexyl)amino]-3-nitrobenzaldehyde
CID 78907044
4-(2-methoxypropylamino)-3-nitrobenzaldehyde
CID 102699055
4-N-(cyclohexylmethyl)-2-fluoro-5-nitro-1-N-phenylbenzene-1,4-diamine
CID 21061670
3-bromo-N-(cyclobutylmethyl)-4-nitroaniline
CID 82862044
N-(cyclohexylmethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 43395044
1-N-(cyclohexylmethyl)-4-nitrobenzene-1,3-diamine
CID 106748968
4-(2-methylsulfanylethylamino)-3-nitrobenzaldehyde
CID 78906942
3-nitro-4-[(2-oxopiperidin-3-yl)amino]benzaldehyde
CID 83105604
4-bromo-2-nitro-N-(oxan-4-ylmethyl)aniline
CID 62386169
4-[(2-hydroxyphenyl)methylamino]-3-nitrobenzaldehyde
CID 114332727

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylmethylamino)-3-nitrobenzaldehyde?
The IUPAC name of 4-(cyclohexylmethylamino)-3-nitrobenzaldehyde (CID 78907006) is 4-(cyclohexylmethylamino)-3-nitrobenzaldehyde.
What is the SMILES notation for 4-(cyclohexylmethylamino)-3-nitrobenzaldehyde?
The canonical SMILES for 4-(cyclohexylmethylamino)-3-nitrobenzaldehyde is O=Cc1ccc(NCC2CCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(cyclohexylmethylamino)-3-nitrobenzaldehyde?
The InChIKey is WAPPBBNNHJGMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c17-10-12-6-7-13(14(8-12)16(18)19)15-9-11-4-2-1-3-5-11/h6-8,10-11,15H,1-5,9H2.
What are the key properties of 4-(cyclohexylmethylamino)-3-nitrobenzaldehyde?
4-(cyclohexylmethylamino)-3-nitrobenzaldehyde has a molecular weight of 262.31 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylmethylamino)-3-nitrobenzaldehyde is sourced from PubChem (CID 78907006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).