N-[(2-phenylphenyl)methyl]-7-(4-pyridin-3-yltriazol-1-yl)heptan-1-amine

C27H31N5 — CID 86305920

IUPACN-[(2-phenylphenyl)methyl]-7-(4-pyridin-3-yltriazol-1-yl)heptan-1-amine
SMILESc1ccc(-c2ccccc2CNCCCCCCCn2cc(-c3cccnc3)nn2)cc1
InChIInChI=1S/C27H31N5/c1(3-10-19-32-22-27(30-31-32)25-15-11-18-29-21-25)2-9-17-28-20-24-14-7-8-16-26(24)23-12-5-4-6-13-23/h4-8,11-16,18,21-22,28H,1-3,9-10,17,19-20H2
InChIKeyUODHSGBXQNJSMV-UHFFFAOYSA-N
MW425.58 g/mol
LogP5.75
Rot. Bonds12

About N-[(2-phenylphenyl)methyl]-7-(4-pyridin-3-yltriazol-1-yl)heptan-1-amine

N-[(2-phenylphenyl)methyl]-7-(4-pyridin-3-yltriazol-1-yl)heptan-1-amine (PubChem CID 86305920) has the molecular formula C27H31N5 and a molecular weight of 425.58 g/mol. Its IUPAC name is N-[(2-phenylphenyl)methyl]-7-(4-pyridin-3-yltriazol-1-yl)heptan-1-amine.

Molecular Properties

Compound NameN-[(2-phenylphenyl)methyl]-7-(4-pyridin-3-yltriazol-1-yl)heptan-1-amine
PubChem CID86305920
Molecular FormulaC27H31N5
Molecular Weight425.58 g/mol
Exact Mass425.26
IUPAC NameN-[(2-phenylphenyl)methyl]-7-(4-pyridin-3-yltriazol-1-yl)heptan-1-amine
SMILESc1ccc(-c2ccccc2CNCCCCCCCn2cc(-c3cccnc3)nn2)cc1
InChIInChI=1S/C27H31N5/c1(3-10-19-32-22-27(30-31-32)25-15-11-18-29-21-25)2-9-17-28-20-24-14-7-8-16-26(24)23-12-5-4-6-13-23/h4-8,11-16,18,21-22,28H,1-3,9-10,17,19-20H2
InChIKeyUODHSGBXQNJSMV-UHFFFAOYSA-N
XLogP5.75
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.58
LogP ≤ 55.75
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]-7-(4-pyridin-3-yltriazol-1-yl)heptan-1-amine?
The IUPAC name of N-[(2-phenylphenyl)methyl]-7-(4-pyridin-3-yltriazol-1-yl)heptan-1-amine (CID 86305920) is N-[(2-phenylphenyl)methyl]-7-(4-pyridin-3-yltriazol-1-yl)heptan-1-amine.
What is the SMILES notation for N-[(2-phenylphenyl)methyl]-7-(4-pyridin-3-yltriazol-1-yl)heptan-1-amine?
The canonical SMILES for N-[(2-phenylphenyl)methyl]-7-(4-pyridin-3-yltriazol-1-yl)heptan-1-amine is c1ccc(-c2ccccc2CNCCCCCCCn2cc(-c3cccnc3)nn2)cc1.
What is the InChIKey of N-[(2-phenylphenyl)methyl]-7-(4-pyridin-3-yltriazol-1-yl)heptan-1-amine?
The InChIKey is UODHSGBXQNJSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5/c1(3-10-19-32-22-27(30-31-32)25-15-11-18-29-21-25)2-9-17-28-20-24-14-7-8-16-26(24)23-12-5-4-6-13-23/h4-8,11-16,18,21-22,28H,1-3,9-10,17,19-20H2.
What are the key properties of N-[(2-phenylphenyl)methyl]-7-(4-pyridin-3-yltriazol-1-yl)heptan-1-amine?
N-[(2-phenylphenyl)methyl]-7-(4-pyridin-3-yltriazol-1-yl)heptan-1-amine has a molecular weight of 425.58 g/mol, XLogP of 5.75, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-phenylphenyl)methyl]-7-(4-pyridin-3-yltriazol-1-yl)heptan-1-amine is sourced from PubChem (CID 86305920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).