N-[(2-phenylphenyl)methyl]-8-(4-pyridin-3-yltriazol-1-yl)octan-1-amine

C28H33N5 — CID 86305974

IUPACN-[(2-phenylphenyl)methyl]-8-(4-pyridin-3-yltriazol-1-yl)octan-1-amine
SMILESc1ccc(-c2ccccc2CNCCCCCCCCn2cc(-c3cccnc3)nn2)cc1
InChIInChI=1S/C28H33N5/c1(2-4-11-20-33-23-28(31-32-33)26-16-12-19-30-22-26)3-10-18-29-21-25-15-8-9-17-27(25)24-13-6-5-7-14-24/h5-9,12-17,19,22-23,29H,1-4,10-11,18,20-21H2
InChIKeyFVGAPNFWDACJAG-UHFFFAOYSA-N
MW439.61 g/mol
LogP6.14
Rot. Bonds13

About N-[(2-phenylphenyl)methyl]-8-(4-pyridin-3-yltriazol-1-yl)octan-1-amine

N-[(2-phenylphenyl)methyl]-8-(4-pyridin-3-yltriazol-1-yl)octan-1-amine (PubChem CID 86305974) has the molecular formula C28H33N5 and a molecular weight of 439.61 g/mol. Its IUPAC name is N-[(2-phenylphenyl)methyl]-8-(4-pyridin-3-yltriazol-1-yl)octan-1-amine.

Molecular Properties

Compound NameN-[(2-phenylphenyl)methyl]-8-(4-pyridin-3-yltriazol-1-yl)octan-1-amine
PubChem CID86305974
Molecular FormulaC28H33N5
Molecular Weight439.61 g/mol
Exact Mass439.27
IUPAC NameN-[(2-phenylphenyl)methyl]-8-(4-pyridin-3-yltriazol-1-yl)octan-1-amine
SMILESc1ccc(-c2ccccc2CNCCCCCCCCn2cc(-c3cccnc3)nn2)cc1
InChIInChI=1S/C28H33N5/c1(2-4-11-20-33-23-28(31-32-33)26-16-12-19-30-22-26)3-10-18-29-21-25-15-8-9-17-27(25)24-13-6-5-7-14-24/h5-9,12-17,19,22-23,29H,1-4,10-11,18,20-21H2
InChIKeyFVGAPNFWDACJAG-UHFFFAOYSA-N
XLogP6.14
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.61
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2-phenylphenyl)methyl]-8-(4-pyridin-3-yltriazol-1-yl)octan-1-amine?
The IUPAC name of N-[(2-phenylphenyl)methyl]-8-(4-pyridin-3-yltriazol-1-yl)octan-1-amine (CID 86305974) is N-[(2-phenylphenyl)methyl]-8-(4-pyridin-3-yltriazol-1-yl)octan-1-amine.
What is the SMILES notation for N-[(2-phenylphenyl)methyl]-8-(4-pyridin-3-yltriazol-1-yl)octan-1-amine?
The canonical SMILES for N-[(2-phenylphenyl)methyl]-8-(4-pyridin-3-yltriazol-1-yl)octan-1-amine is c1ccc(-c2ccccc2CNCCCCCCCCn2cc(-c3cccnc3)nn2)cc1.
What is the InChIKey of N-[(2-phenylphenyl)methyl]-8-(4-pyridin-3-yltriazol-1-yl)octan-1-amine?
The InChIKey is FVGAPNFWDACJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5/c1(2-4-11-20-33-23-28(31-32-33)26-16-12-19-30-22-26)3-10-18-29-21-25-15-8-9-17-27(25)24-13-6-5-7-14-24/h5-9,12-17,19,22-23,29H,1-4,10-11,18,20-21H2.
What are the key properties of N-[(2-phenylphenyl)methyl]-8-(4-pyridin-3-yltriazol-1-yl)octan-1-amine?
N-[(2-phenylphenyl)methyl]-8-(4-pyridin-3-yltriazol-1-yl)octan-1-amine has a molecular weight of 439.61 g/mol, XLogP of 6.14, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-phenylphenyl)methyl]-8-(4-pyridin-3-yltriazol-1-yl)octan-1-amine is sourced from PubChem (CID 86305974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).