2-[2-amino-5-[(3-hydroxycyclobutyl)methylamino]phenyl]acetonitrile

C13H17N3O — CID 102624464

IUPAC2-[2-amino-5-[(3-hydroxycyclobutyl)methylamino]phenyl]acetonitrile
SMILESN#CCc1cc(NCC2CC(O)C2)ccc1N
InChIInChI=1S/C13H17N3O/c14-4-3-10-7-11(1-2-13(10)15)16-8-9-5-12(17)6-9/h1-2,7,9,12,16-17H,3,5-6,8,15H2
InChIKeyDMWDHLMENJEKKZ-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.52
Rot. Bonds4

About 2-[2-amino-5-[(3-hydroxycyclobutyl)methylamino]phenyl]acetonitrile

2-[2-amino-5-[(3-hydroxycyclobutyl)methylamino]phenyl]acetonitrile (PubChem CID 102624464) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 2-[2-amino-5-[(3-hydroxycyclobutyl)methylamino]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-amino-5-[(3-hydroxycyclobutyl)methylamino]phenyl]acetonitrile
PubChem CID102624464
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name2-[2-amino-5-[(3-hydroxycyclobutyl)methylamino]phenyl]acetonitrile
SMILESN#CCc1cc(NCC2CC(O)C2)ccc1N
InChIInChI=1S/C13H17N3O/c14-4-3-10-7-11(1-2-13(10)15)16-8-9-5-12(17)6-9/h1-2,7,9,12,16-17H,3,5-6,8,15H2
InChIKeyDMWDHLMENJEKKZ-UHFFFAOYSA-N
XLogP1.52
TPSA82.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-[(3-hydroxycyclobutyl)methylamino]phenyl]acetonitrile?
The IUPAC name of 2-[2-amino-5-[(3-hydroxycyclobutyl)methylamino]phenyl]acetonitrile (CID 102624464) is 2-[2-amino-5-[(3-hydroxycyclobutyl)methylamino]phenyl]acetonitrile.
What is the SMILES notation for 2-[2-amino-5-[(3-hydroxycyclobutyl)methylamino]phenyl]acetonitrile?
The canonical SMILES for 2-[2-amino-5-[(3-hydroxycyclobutyl)methylamino]phenyl]acetonitrile is N#CCc1cc(NCC2CC(O)C2)ccc1N.
What is the InChIKey of 2-[2-amino-5-[(3-hydroxycyclobutyl)methylamino]phenyl]acetonitrile?
The InChIKey is DMWDHLMENJEKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c14-4-3-10-7-11(1-2-13(10)15)16-8-9-5-12(17)6-9/h1-2,7,9,12,16-17H,3,5-6,8,15H2.
What are the key properties of 2-[2-amino-5-[(3-hydroxycyclobutyl)methylamino]phenyl]acetonitrile?
2-[2-amino-5-[(3-hydroxycyclobutyl)methylamino]phenyl]acetonitrile has a molecular weight of 231.30 g/mol, XLogP of 1.52, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-[(3-hydroxycyclobutyl)methylamino]phenyl]acetonitrile is sourced from PubChem (CID 102624464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).