1-(benzotriazol-1-yl)-N,N'-dicyclohexylmethanediamine

C19H29N5 — CID 3478782

IUPAC1-(benzotriazol-1-yl)-N,N'-dicyclohexylmethanediamine
SMILESc1ccc2c(c1)nnn2C(NC1CCCCC1)NC1CCCCC1
InChIInChI=1S/C19H29N5/c1-3-9-15(10-4-1)20-19(21-16-11-5-2-6-12-16)24-18-14-8-7-13-17(18)22-23-24/h7-8,13-16,19-21H,1-6,9-12H2
InChIKeyDKHVVDPPWKAQGE-UHFFFAOYSA-N
MW327.48 g/mol
LogP3.73
Rot. Bonds5

About 1-(benzotriazol-1-yl)-N,N'-dicyclohexylmethanediamine

1-(benzotriazol-1-yl)-N,N'-dicyclohexylmethanediamine (PubChem CID 3478782) has the molecular formula C19H29N5 and a molecular weight of 327.48 g/mol. Its IUPAC name is 1-(benzotriazol-1-yl)-N,N'-dicyclohexylmethanediamine.

Molecular Properties

Compound Name1-(benzotriazol-1-yl)-N,N'-dicyclohexylmethanediamine
PubChem CID3478782
Molecular FormulaC19H29N5
Molecular Weight327.48 g/mol
Exact Mass327.24
IUPAC Name1-(benzotriazol-1-yl)-N,N'-dicyclohexylmethanediamine
SMILESc1ccc2c(c1)nnn2C(NC1CCCCC1)NC1CCCCC1
InChIInChI=1S/C19H29N5/c1-3-9-15(10-4-1)20-19(21-16-11-5-2-6-12-16)24-18-14-8-7-13-17(18)22-23-24/h7-8,13-16,19-21H,1-6,9-12H2
InChIKeyDKHVVDPPWKAQGE-UHFFFAOYSA-N
XLogP3.73
TPSA54.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.48
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(benzotriazol-1-yl)-N,N'-dicyclohexylmethanediamine?
The IUPAC name of 1-(benzotriazol-1-yl)-N,N'-dicyclohexylmethanediamine (CID 3478782) is 1-(benzotriazol-1-yl)-N,N'-dicyclohexylmethanediamine.
What is the SMILES notation for 1-(benzotriazol-1-yl)-N,N'-dicyclohexylmethanediamine?
The canonical SMILES for 1-(benzotriazol-1-yl)-N,N'-dicyclohexylmethanediamine is c1ccc2c(c1)nnn2C(NC1CCCCC1)NC1CCCCC1.
What is the InChIKey of 1-(benzotriazol-1-yl)-N,N'-dicyclohexylmethanediamine?
The InChIKey is DKHVVDPPWKAQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5/c1-3-9-15(10-4-1)20-19(21-16-11-5-2-6-12-16)24-18-14-8-7-13-17(18)22-23-24/h7-8,13-16,19-21H,1-6,9-12H2.
What are the key properties of 1-(benzotriazol-1-yl)-N,N'-dicyclohexylmethanediamine?
1-(benzotriazol-1-yl)-N,N'-dicyclohexylmethanediamine has a molecular weight of 327.48 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzotriazol-1-yl)-N,N'-dicyclohexylmethanediamine is sourced from PubChem (CID 3478782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).