1-[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]cyclobutane-1-carbonitrile

C19H27N3O2 — CID 130331335

IUPAC1-[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]cyclobutane-1-carbonitrile
SMILESCC(C)CN(CC(C)C)c1ccc(C2(C#N)CCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H27N3O2/c1-14(2)11-21(12-15(3)4)17-7-6-16(10-18(17)22(23)24)19(13-20)8-5-9-19/h6-7,10,14-15H,5,8-9,11-12H2,1-4H3
InChIKeyXGKHJGMNVHLXCC-UHFFFAOYSA-N
MW329.44 g/mol
LogP4.66
Rot. Bonds7

About 1-[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]cyclobutane-1-carbonitrile

1-[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]cyclobutane-1-carbonitrile (PubChem CID 130331335) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is 1-[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]cyclobutane-1-carbonitrile
PubChem CID130331335
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC Name1-[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]cyclobutane-1-carbonitrile
SMILESCC(C)CN(CC(C)C)c1ccc(C2(C#N)CCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H27N3O2/c1-14(2)11-21(12-15(3)4)17-7-6-16(10-18(17)22(23)24)19(13-20)8-5-9-19/h6-7,10,14-15H,5,8-9,11-12H2,1-4H3
InChIKeyXGKHJGMNVHLXCC-UHFFFAOYSA-N
XLogP4.66
TPSA70.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 54.66
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-[bis(2-methylpropyl)amino]-3-nitrophenyl]cyclobutane-1-carbonitrile?
The IUPAC name of 1-[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]cyclobutane-1-carbonitrile (CID 130331335) is 1-[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]cyclobutane-1-carbonitrile.
What is the SMILES notation for 1-[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]cyclobutane-1-carbonitrile?
The canonical SMILES for 1-[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]cyclobutane-1-carbonitrile is CC(C)CN(CC(C)C)c1ccc(C2(C#N)CCC2)cc1[N+](=O)[O-].
What is the InChIKey of 1-[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]cyclobutane-1-carbonitrile?
The InChIKey is XGKHJGMNVHLXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2/c1-14(2)11-21(12-15(3)4)17-7-6-16(10-18(17)22(23)24)19(13-20)8-5-9-19/h6-7,10,14-15H,5,8-9,11-12H2,1-4H3.
What are the key properties of 1-[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]cyclobutane-1-carbonitrile?
1-[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]cyclobutane-1-carbonitrile has a molecular weight of 329.44 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 130331335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).