2-amino-5-[3-[4-(aminomethyl)oxan-4-yl]phenyl]benzonitrile

C19H21N3O — CID 164890083

IUPAC2-amino-5-[3-[4-(aminomethyl)oxan-4-yl]phenyl]benzonitrile
SMILESN#Cc1cc(-c2cccc(C3(CN)CCOCC3)c2)ccc1N
InChIInChI=1S/C19H21N3O/c20-12-16-10-15(4-5-18(16)22)14-2-1-3-17(11-14)19(13-21)6-8-23-9-7-19/h1-5,10-11H,6-9,13,21-22H2
InChIKeyBUTIEFAPHPBHTK-UHFFFAOYSA-N
MW307.40 g/mol
LogP2.81
Rot. Bonds3

About 2-amino-5-[3-[4-(aminomethyl)oxan-4-yl]phenyl]benzonitrile

2-amino-5-[3-[4-(aminomethyl)oxan-4-yl]phenyl]benzonitrile (PubChem CID 164890083) has the molecular formula C19H21N3O and a molecular weight of 307.40 g/mol. Its IUPAC name is 2-amino-5-[3-[4-(aminomethyl)oxan-4-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-amino-5-[3-[4-(aminomethyl)oxan-4-yl]phenyl]benzonitrile
PubChem CID164890083
Molecular FormulaC19H21N3O
Molecular Weight307.40 g/mol
Exact Mass307.17
IUPAC Name2-amino-5-[3-[4-(aminomethyl)oxan-4-yl]phenyl]benzonitrile
SMILESN#Cc1cc(-c2cccc(C3(CN)CCOCC3)c2)ccc1N
InChIInChI=1S/C19H21N3O/c20-12-16-10-15(4-5-18(16)22)14-2-1-3-17(11-14)19(13-21)6-8-23-9-7-19/h1-5,10-11H,6-9,13,21-22H2
InChIKeyBUTIEFAPHPBHTK-UHFFFAOYSA-N
XLogP2.81
TPSA85.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 52.81
H-Bond Donors ≤ 52
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-amino-5-[3-[4-(aminomethyl)oxan-4-yl]phenyl]benzonitrile?
The IUPAC name of 2-amino-5-[3-[4-(aminomethyl)oxan-4-yl]phenyl]benzonitrile (CID 164890083) is 2-amino-5-[3-[4-(aminomethyl)oxan-4-yl]phenyl]benzonitrile.
What is the SMILES notation for 2-amino-5-[3-[4-(aminomethyl)oxan-4-yl]phenyl]benzonitrile?
The canonical SMILES for 2-amino-5-[3-[4-(aminomethyl)oxan-4-yl]phenyl]benzonitrile is N#Cc1cc(-c2cccc(C3(CN)CCOCC3)c2)ccc1N.
What is the InChIKey of 2-amino-5-[3-[4-(aminomethyl)oxan-4-yl]phenyl]benzonitrile?
The InChIKey is BUTIEFAPHPBHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O/c20-12-16-10-15(4-5-18(16)22)14-2-1-3-17(11-14)19(13-21)6-8-23-9-7-19/h1-5,10-11H,6-9,13,21-22H2.
What are the key properties of 2-amino-5-[3-[4-(aminomethyl)oxan-4-yl]phenyl]benzonitrile?
2-amino-5-[3-[4-(aminomethyl)oxan-4-yl]phenyl]benzonitrile has a molecular weight of 307.40 g/mol, XLogP of 2.81, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[3-[4-(aminomethyl)oxan-4-yl]phenyl]benzonitrile is sourced from PubChem (CID 164890083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).