1-[4-[2-methylbutyl(2-methylpropyl)amino]-3-nitrophenyl]cyclopentane-1-carbonitrile

C21H31N3O2 — CID 145351305

IUPAC1-[4-[2-methylbutyl(2-methylpropyl)amino]-3-nitrophenyl]cyclopentane-1-carbonitrile
SMILESCCC(C)CN(CC(C)C)c1ccc(C2(C#N)CCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H31N3O2/c1-5-17(4)14-23(13-16(2)3)19-9-8-18(12-20(19)24(25)26)21(15-22)10-6-7-11-21/h8-9,12,16-17H,5-7,10-11,13-14H2,1-4H3
InChIKeyPAVKCGRWXPSUEO-UHFFFAOYSA-N
MW357.50 g/mol
LogP5.44
Rot. Bonds8

About 1-[4-[2-methylbutyl(2-methylpropyl)amino]-3-nitrophenyl]cyclopentane-1-carbonitrile

1-[4-[2-methylbutyl(2-methylpropyl)amino]-3-nitrophenyl]cyclopentane-1-carbonitrile (PubChem CID 145351305) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is 1-[4-[2-methylbutyl(2-methylpropyl)amino]-3-nitrophenyl]cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name1-[4-[2-methylbutyl(2-methylpropyl)amino]-3-nitrophenyl]cyclopentane-1-carbonitrile
PubChem CID145351305
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC Name1-[4-[2-methylbutyl(2-methylpropyl)amino]-3-nitrophenyl]cyclopentane-1-carbonitrile
SMILESCCC(C)CN(CC(C)C)c1ccc(C2(C#N)CCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H31N3O2/c1-5-17(4)14-23(13-16(2)3)19-9-8-18(12-20(19)24(25)26)21(15-22)10-6-7-11-21/h8-9,12,16-17H,5-7,10-11,13-14H2,1-4H3
InChIKeyPAVKCGRWXPSUEO-UHFFFAOYSA-N
XLogP5.44
TPSA70.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.50
LogP ≤ 55.44
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-methylbutyl(2-methylpropyl)amino]-3-nitrophenyl]cyclopentane-1-carbonitrile?
The IUPAC name of 1-[4-[2-methylbutyl(2-methylpropyl)amino]-3-nitrophenyl]cyclopentane-1-carbonitrile (CID 145351305) is 1-[4-[2-methylbutyl(2-methylpropyl)amino]-3-nitrophenyl]cyclopentane-1-carbonitrile.
What is the SMILES notation for 1-[4-[2-methylbutyl(2-methylpropyl)amino]-3-nitrophenyl]cyclopentane-1-carbonitrile?
The canonical SMILES for 1-[4-[2-methylbutyl(2-methylpropyl)amino]-3-nitrophenyl]cyclopentane-1-carbonitrile is CCC(C)CN(CC(C)C)c1ccc(C2(C#N)CCCC2)cc1[N+](=O)[O-].
What is the InChIKey of 1-[4-[2-methylbutyl(2-methylpropyl)amino]-3-nitrophenyl]cyclopentane-1-carbonitrile?
The InChIKey is PAVKCGRWXPSUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O2/c1-5-17(4)14-23(13-16(2)3)19-9-8-18(12-20(19)24(25)26)21(15-22)10-6-7-11-21/h8-9,12,16-17H,5-7,10-11,13-14H2,1-4H3.
What are the key properties of 1-[4-[2-methylbutyl(2-methylpropyl)amino]-3-nitrophenyl]cyclopentane-1-carbonitrile?
1-[4-[2-methylbutyl(2-methylpropyl)amino]-3-nitrophenyl]cyclopentane-1-carbonitrile has a molecular weight of 357.50 g/mol, XLogP of 5.44, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-methylbutyl(2-methylpropyl)amino]-3-nitrophenyl]cyclopentane-1-carbonitrile is sourced from PubChem (CID 145351305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).