N-[(2-phenylphenyl)methyl]-6-(4-pyridin-3-yltriazol-1-yl)hexan-1-amine

C26H29N5 — CID 86305921

IUPACN-[(2-phenylphenyl)methyl]-6-(4-pyridin-3-yltriazol-1-yl)hexan-1-amine
SMILESc1ccc(-c2ccccc2CNCCCCCCn2cc(-c3cccnc3)nn2)cc1
InChIInChI=1S/C26H29N5/c1(2-9-18-31-21-26(29-30-31)24-14-10-17-28-20-24)8-16-27-19-23-13-6-7-15-25(23)22-11-4-3-5-12-22/h3-7,10-15,17,20-21,27H,1-2,8-9,16,18-19H2
InChIKeyVIXHSWXXJIJXRP-UHFFFAOYSA-N
MW411.55 g/mol
LogP5.36
Rot. Bonds11

About N-[(2-phenylphenyl)methyl]-6-(4-pyridin-3-yltriazol-1-yl)hexan-1-amine

N-[(2-phenylphenyl)methyl]-6-(4-pyridin-3-yltriazol-1-yl)hexan-1-amine (PubChem CID 86305921) has the molecular formula C26H29N5 and a molecular weight of 411.55 g/mol. Its IUPAC name is N-[(2-phenylphenyl)methyl]-6-(4-pyridin-3-yltriazol-1-yl)hexan-1-amine.

Molecular Properties

Compound NameN-[(2-phenylphenyl)methyl]-6-(4-pyridin-3-yltriazol-1-yl)hexan-1-amine
PubChem CID86305921
Molecular FormulaC26H29N5
Molecular Weight411.55 g/mol
Exact Mass411.24
IUPAC NameN-[(2-phenylphenyl)methyl]-6-(4-pyridin-3-yltriazol-1-yl)hexan-1-amine
SMILESc1ccc(-c2ccccc2CNCCCCCCn2cc(-c3cccnc3)nn2)cc1
InChIInChI=1S/C26H29N5/c1(2-9-18-31-21-26(29-30-31)24-14-10-17-28-20-24)8-16-27-19-23-13-6-7-15-25(23)22-11-4-3-5-12-22/h3-7,10-15,17,20-21,27H,1-2,8-9,16,18-19H2
InChIKeyVIXHSWXXJIJXRP-UHFFFAOYSA-N
XLogP5.36
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.55
LogP ≤ 55.36
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]-6-(4-pyridin-3-yltriazol-1-yl)hexan-1-amine?
The IUPAC name of N-[(2-phenylphenyl)methyl]-6-(4-pyridin-3-yltriazol-1-yl)hexan-1-amine (CID 86305921) is N-[(2-phenylphenyl)methyl]-6-(4-pyridin-3-yltriazol-1-yl)hexan-1-amine.
What is the SMILES notation for N-[(2-phenylphenyl)methyl]-6-(4-pyridin-3-yltriazol-1-yl)hexan-1-amine?
The canonical SMILES for N-[(2-phenylphenyl)methyl]-6-(4-pyridin-3-yltriazol-1-yl)hexan-1-amine is c1ccc(-c2ccccc2CNCCCCCCn2cc(-c3cccnc3)nn2)cc1.
What is the InChIKey of N-[(2-phenylphenyl)methyl]-6-(4-pyridin-3-yltriazol-1-yl)hexan-1-amine?
The InChIKey is VIXHSWXXJIJXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5/c1(2-9-18-31-21-26(29-30-31)24-14-10-17-28-20-24)8-16-27-19-23-13-6-7-15-25(23)22-11-4-3-5-12-22/h3-7,10-15,17,20-21,27H,1-2,8-9,16,18-19H2.
What are the key properties of N-[(2-phenylphenyl)methyl]-6-(4-pyridin-3-yltriazol-1-yl)hexan-1-amine?
N-[(2-phenylphenyl)methyl]-6-(4-pyridin-3-yltriazol-1-yl)hexan-1-amine has a molecular weight of 411.55 g/mol, XLogP of 5.36, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-phenylphenyl)methyl]-6-(4-pyridin-3-yltriazol-1-yl)hexan-1-amine is sourced from PubChem (CID 86305921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).