3-(4-hydroxybutylamino)-1-phenylcyclobutane-1-carbonitrile

C15H20N2O — CID 106840979

IUPAC3-(4-hydroxybutylamino)-1-phenylcyclobutane-1-carbonitrile
SMILESN#CC1(c2ccccc2)CC(NCCCCO)C1
InChIInChI=1S/C15H20N2O/c16-12-15(13-6-2-1-3-7-13)10-14(11-15)17-8-4-5-9-18/h1-3,6-7,14,17-18H,4-5,8-11H2
InChIKeyMZTCZNUJDQSHHA-UHFFFAOYSA-N
MW244.34 g/mol
LogP1.97
Rot. Bonds6

About 3-(4-hydroxybutylamino)-1-phenylcyclobutane-1-carbonitrile

3-(4-hydroxybutylamino)-1-phenylcyclobutane-1-carbonitrile (PubChem CID 106840979) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is 3-(4-hydroxybutylamino)-1-phenylcyclobutane-1-carbonitrile.

Molecular Properties

Compound Name3-(4-hydroxybutylamino)-1-phenylcyclobutane-1-carbonitrile
PubChem CID106840979
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name3-(4-hydroxybutylamino)-1-phenylcyclobutane-1-carbonitrile
SMILESN#CC1(c2ccccc2)CC(NCCCCO)C1
InChIInChI=1S/C15H20N2O/c16-12-15(13-6-2-1-3-7-13)10-14(11-15)17-8-4-5-9-18/h1-3,6-7,14,17-18H,4-5,8-11H2
InChIKeyMZTCZNUJDQSHHA-UHFFFAOYSA-N
XLogP1.97
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(butylamino)-1-phenylcyclobutane-1-carbonitrile
CID 64905853
4-[(3-cyano-3-phenylcyclobutyl)amino]butanamide
CID 64906287
4-[(3-cyano-3-phenylcyclobutyl)amino]butanoic acid
CID 64905866
3-(4-hydroxypentylamino)-1-phenylcyclobutane-1-carbonitrile
CID 107270220
3-(3-methoxypropylamino)-1-phenylcyclobutane-1-carbonitrile
CID 64904843
3-[3-[methyl(propan-2-yl)amino]propylamino]-1-phenylcyclobutane-1-carbonitrile
CID 102612403
3-[(3-cyano-3-phenylcyclobutyl)amino]propanamide
CID 64905863
3-[(3-hydroxy-2-methylpropyl)amino]-1-phenylcyclobutane-1-carbonitrile
CID 65031770
3-(hydroxyamino)-1-phenylcyclobutane-1-carbonitrile
CID 82684802
3-(2-methylpropylamino)-1-phenylcyclobutane-1-carbonitrile
CID 64904409
3-(but-2-ynylamino)-1-phenylcyclobutane-1-carbonitrile
CID 113464533
3-(2,2-dimethylpropylamino)-1-phenylcyclobutane-1-carbonitrile
CID 64905056

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxybutylamino)-1-phenylcyclobutane-1-carbonitrile?
The IUPAC name of 3-(4-hydroxybutylamino)-1-phenylcyclobutane-1-carbonitrile (CID 106840979) is 3-(4-hydroxybutylamino)-1-phenylcyclobutane-1-carbonitrile.
What is the SMILES notation for 3-(4-hydroxybutylamino)-1-phenylcyclobutane-1-carbonitrile?
The canonical SMILES for 3-(4-hydroxybutylamino)-1-phenylcyclobutane-1-carbonitrile is N#CC1(c2ccccc2)CC(NCCCCO)C1.
What is the InChIKey of 3-(4-hydroxybutylamino)-1-phenylcyclobutane-1-carbonitrile?
The InChIKey is MZTCZNUJDQSHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O/c16-12-15(13-6-2-1-3-7-13)10-14(11-15)17-8-4-5-9-18/h1-3,6-7,14,17-18H,4-5,8-11H2.
What are the key properties of 3-(4-hydroxybutylamino)-1-phenylcyclobutane-1-carbonitrile?
3-(4-hydroxybutylamino)-1-phenylcyclobutane-1-carbonitrile has a molecular weight of 244.34 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxybutylamino)-1-phenylcyclobutane-1-carbonitrile is sourced from PubChem (CID 106840979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).