3-[3-[methyl(propan-2-yl)amino]propylamino]-1-phenylcyclobutane-1-carbonitrile

C18H27N3 — CID 102612403

IUPAC3-[3-[methyl(propan-2-yl)amino]propylamino]-1-phenylcyclobutane-1-carbonitrile
SMILESCC(C)N(C)CCCNC1CC(C#N)(c2ccccc2)C1
InChIInChI=1S/C18H27N3/c1-15(2)21(3)11-7-10-20-17-12-18(13-17,14-19)16-8-5-4-6-9-16/h4-6,8-9,15,17,20H,7,10-13H2,1-3H3
InChIKeyQFDPZQKQDODHGB-UHFFFAOYSA-N
MW285.44 g/mol
LogP2.93
Rot. Bonds7

About 3-[3-[methyl(propan-2-yl)amino]propylamino]-1-phenylcyclobutane-1-carbonitrile

3-[3-[methyl(propan-2-yl)amino]propylamino]-1-phenylcyclobutane-1-carbonitrile (PubChem CID 102612403) has the molecular formula C18H27N3 and a molecular weight of 285.44 g/mol. Its IUPAC name is 3-[3-[methyl(propan-2-yl)amino]propylamino]-1-phenylcyclobutane-1-carbonitrile.

Molecular Properties

Compound Name3-[3-[methyl(propan-2-yl)amino]propylamino]-1-phenylcyclobutane-1-carbonitrile
PubChem CID102612403
Molecular FormulaC18H27N3
Molecular Weight285.44 g/mol
Exact Mass285.22
IUPAC Name3-[3-[methyl(propan-2-yl)amino]propylamino]-1-phenylcyclobutane-1-carbonitrile
SMILESCC(C)N(C)CCCNC1CC(C#N)(c2ccccc2)C1
InChIInChI=1S/C18H27N3/c1-15(2)21(3)11-7-10-20-17-12-18(13-17,14-19)16-8-5-4-6-9-16/h4-6,8-9,15,17,20H,7,10-13H2,1-3H3
InChIKeyQFDPZQKQDODHGB-UHFFFAOYSA-N
XLogP2.93
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.44
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[methyl(propan-2-yl)amino]propylamino]-1-phenylcyclobutane-1-carbonitrile?
The IUPAC name of 3-[3-[methyl(propan-2-yl)amino]propylamino]-1-phenylcyclobutane-1-carbonitrile (CID 102612403) is 3-[3-[methyl(propan-2-yl)amino]propylamino]-1-phenylcyclobutane-1-carbonitrile.
What is the SMILES notation for 3-[3-[methyl(propan-2-yl)amino]propylamino]-1-phenylcyclobutane-1-carbonitrile?
The canonical SMILES for 3-[3-[methyl(propan-2-yl)amino]propylamino]-1-phenylcyclobutane-1-carbonitrile is CC(C)N(C)CCCNC1CC(C#N)(c2ccccc2)C1.
What is the InChIKey of 3-[3-[methyl(propan-2-yl)amino]propylamino]-1-phenylcyclobutane-1-carbonitrile?
The InChIKey is QFDPZQKQDODHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3/c1-15(2)21(3)11-7-10-20-17-12-18(13-17,14-19)16-8-5-4-6-9-16/h4-6,8-9,15,17,20H,7,10-13H2,1-3H3.
What are the key properties of 3-[3-[methyl(propan-2-yl)amino]propylamino]-1-phenylcyclobutane-1-carbonitrile?
3-[3-[methyl(propan-2-yl)amino]propylamino]-1-phenylcyclobutane-1-carbonitrile has a molecular weight of 285.44 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[methyl(propan-2-yl)amino]propylamino]-1-phenylcyclobutane-1-carbonitrile is sourced from PubChem (CID 102612403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).