2-[4-(cyclohexylamino)phenyl]benzotriazol-5-amine

C18H21N5 — CID 19887864

IUPAC2-[4-(cyclohexylamino)phenyl]benzotriazol-5-amine
SMILESNc1ccc2nn(-c3ccc(NC4CCCCC4)cc3)nc2c1
InChIInChI=1S/C18H21N5/c19-13-6-11-17-18(12-13)22-23(21-17)16-9-7-15(8-10-16)20-14-4-2-1-3-5-14/h6-12,14,20H,1-5,19H2
InChIKeyOYUCDSYXNOJKHA-UHFFFAOYSA-N
MW307.40 g/mol
LogP3.75
Rot. Bonds3

About 2-[4-(cyclohexylamino)phenyl]benzotriazol-5-amine

2-[4-(cyclohexylamino)phenyl]benzotriazol-5-amine (PubChem CID 19887864) has the molecular formula C18H21N5 and a molecular weight of 307.40 g/mol. Its IUPAC name is 2-[4-(cyclohexylamino)phenyl]benzotriazol-5-amine.

Molecular Properties

Compound Name2-[4-(cyclohexylamino)phenyl]benzotriazol-5-amine
PubChem CID19887864
Molecular FormulaC18H21N5
Molecular Weight307.40 g/mol
Exact Mass307.18
IUPAC Name2-[4-(cyclohexylamino)phenyl]benzotriazol-5-amine
SMILESNc1ccc2nn(-c3ccc(NC4CCCCC4)cc3)nc2c1
InChIInChI=1S/C18H21N5/c19-13-6-11-17-18(12-13)22-23(21-17)16-9-7-15(8-10-16)20-14-4-2-1-3-5-14/h6-12,14,20H,1-5,19H2
InChIKeyOYUCDSYXNOJKHA-UHFFFAOYSA-N
XLogP3.75
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[4-(cyclohexylamino)phenyl]benzotriazol-5-amine?
The IUPAC name of 2-[4-(cyclohexylamino)phenyl]benzotriazol-5-amine (CID 19887864) is 2-[4-(cyclohexylamino)phenyl]benzotriazol-5-amine.
What is the SMILES notation for 2-[4-(cyclohexylamino)phenyl]benzotriazol-5-amine?
The canonical SMILES for 2-[4-(cyclohexylamino)phenyl]benzotriazol-5-amine is Nc1ccc2nn(-c3ccc(NC4CCCCC4)cc3)nc2c1.
What is the InChIKey of 2-[4-(cyclohexylamino)phenyl]benzotriazol-5-amine?
The InChIKey is OYUCDSYXNOJKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5/c19-13-6-11-17-18(12-13)22-23(21-17)16-9-7-15(8-10-16)20-14-4-2-1-3-5-14/h6-12,14,20H,1-5,19H2.
What are the key properties of 2-[4-(cyclohexylamino)phenyl]benzotriazol-5-amine?
2-[4-(cyclohexylamino)phenyl]benzotriazol-5-amine has a molecular weight of 307.40 g/mol, XLogP of 3.75, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclohexylamino)phenyl]benzotriazol-5-amine is sourced from PubChem (CID 19887864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).