4-[(4-ethylcyclohexyl)methylamino]-3-nitrobenzonitrile

C16H21N3O2 — CID 63540842

IUPAC4-[(4-ethylcyclohexyl)methylamino]-3-nitrobenzonitrile
SMILESCCC1CCC(CNc2ccc(C#N)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H21N3O2/c1-2-12-3-5-13(6-4-12)11-18-15-8-7-14(10-17)9-16(15)19(20)21/h7-9,12-13,18H,2-6,11H2,1H3
InChIKeyWUIHKTLZKZQYNT-UHFFFAOYSA-N
MW287.36 g/mol
LogP4.09
Rot. Bonds5

About 4-[(4-ethylcyclohexyl)methylamino]-3-nitrobenzonitrile

4-[(4-ethylcyclohexyl)methylamino]-3-nitrobenzonitrile (PubChem CID 63540842) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 4-[(4-ethylcyclohexyl)methylamino]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[(4-ethylcyclohexyl)methylamino]-3-nitrobenzonitrile
PubChem CID63540842
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name4-[(4-ethylcyclohexyl)methylamino]-3-nitrobenzonitrile
SMILESCCC1CCC(CNc2ccc(C#N)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H21N3O2/c1-2-12-3-5-13(6-4-12)11-18-15-8-7-14(10-17)9-16(15)19(20)21/h7-9,12-13,18H,2-6,11H2,1H3
InChIKeyWUIHKTLZKZQYNT-UHFFFAOYSA-N
XLogP4.09
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 54.09
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-nitro-4-(thian-4-ylmethylamino)benzonitrile
CID 115625273
4-[(2-methylcyclopentyl)methylamino]-3-nitrobenzonitrile
CID 107419187
3-nitro-4-(prop-2-ynylamino)benzonitrile
CID 60651583
4-(2-butoxyethylamino)-3-nitrobenzonitrile
CID 61175482
4-(ethylamino)-3-nitrobenzonitrile;formic acid
CID 143924089
4-(cyclopropylamino)-3-nitrobenzonitrile
CID 5215354
6-[(4-ethylcyclohexyl)methylamino]-3-nitropyridine-2-carbonitrile
CID 103471316
4-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-3-nitrobenzonitrile
CID 78997053
4-(3-methoxypropylamino)-3-nitrobenzonitrile
CID 39771872
4-[2-(diethylamino)ethylamino]-3-nitrobenzonitrile
CID 39771853
4-(2-hydroxyethylamino)-3-nitrobenzonitrile
CID 15001944
3-[(1-methylpiperidin-3-yl)methylamino]-4-nitrobenzonitrile
CID 104713599

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethylcyclohexyl)methylamino]-3-nitrobenzonitrile?
The IUPAC name of 4-[(4-ethylcyclohexyl)methylamino]-3-nitrobenzonitrile (CID 63540842) is 4-[(4-ethylcyclohexyl)methylamino]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[(4-ethylcyclohexyl)methylamino]-3-nitrobenzonitrile?
The canonical SMILES for 4-[(4-ethylcyclohexyl)methylamino]-3-nitrobenzonitrile is CCC1CCC(CNc2ccc(C#N)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-[(4-ethylcyclohexyl)methylamino]-3-nitrobenzonitrile?
The InChIKey is WUIHKTLZKZQYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-2-12-3-5-13(6-4-12)11-18-15-8-7-14(10-17)9-16(15)19(20)21/h7-9,12-13,18H,2-6,11H2,1H3.
What are the key properties of 4-[(4-ethylcyclohexyl)methylamino]-3-nitrobenzonitrile?
4-[(4-ethylcyclohexyl)methylamino]-3-nitrobenzonitrile has a molecular weight of 287.36 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethylcyclohexyl)methylamino]-3-nitrobenzonitrile is sourced from PubChem (CID 63540842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).