3-butoxy-N-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]propan-1-amine

C23H29ClN4O — CID 124822323

IUPAC3-butoxy-N-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]propan-1-amine
SMILESCCCCOCCCNCc1nn(Cc2cccc(Cl)c2)nc1-c1ccccc1
InChIInChI=1S/C23H29ClN4O/c1-2-3-14-29-15-8-13-25-17-22-23(20-10-5-4-6-11-20)27-28(26-22)18-19-9-7-12-21(24)16-19/h4-7,9-12,16,25H,2-3,8,13-15,17-18H2,1H3
InChIKeyQTKQEIHZQPASNI-UHFFFAOYSA-N
MW412.97 g/mol
LogP4.94
Rot. Bonds12

About 3-butoxy-N-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]propan-1-amine

3-butoxy-N-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]propan-1-amine (PubChem CID 124822323) has the molecular formula C23H29ClN4O and a molecular weight of 412.97 g/mol. Its IUPAC name is 3-butoxy-N-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound Name3-butoxy-N-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]propan-1-amine
PubChem CID124822323
Molecular FormulaC23H29ClN4O
Molecular Weight412.97 g/mol
Exact Mass412.20
IUPAC Name3-butoxy-N-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]propan-1-amine
SMILESCCCCOCCCNCc1nn(Cc2cccc(Cl)c2)nc1-c1ccccc1
InChIInChI=1S/C23H29ClN4O/c1-2-3-14-29-15-8-13-25-17-22-23(20-10-5-4-6-11-20)27-28(26-22)18-19-9-7-12-21(24)16-19/h4-7,9-12,16,25H,2-3,8,13-15,17-18H2,1H3
InChIKeyQTKQEIHZQPASNI-UHFFFAOYSA-N
XLogP4.94
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.97
LogP ≤ 54.94
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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Related Compounds

N-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]heptan-1-amine
CID 124826431
5-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]pentan-1-ol
CID 124787682
N-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylmethanamine
CID 124895280
3-ethoxy-N-[[2-[(4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]propan-1-amine
CID 124826120
N-[[2-[(2-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]heptan-1-amine
CID 124823879
N',N'-dibutyl-N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]propane-1,3-diamine
CID 125114768
N-methyl-N'-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]propane-1,3-diamine
CID 125114510
(2S)-2-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]butan-1-ol
CID 124821510
N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3-ethoxypropan-1-amine
CID 124826738
(1R)-N-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylbutan-1-amine
CID 124824014
4-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]butan-1-ol
CID 124787503
N-[[2-[(2,6-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3-methoxypropan-1-amine
CID 124797378

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-N-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]propan-1-amine?
The IUPAC name of 3-butoxy-N-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]propan-1-amine (CID 124822323) is 3-butoxy-N-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for 3-butoxy-N-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for 3-butoxy-N-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]propan-1-amine is CCCCOCCCNCc1nn(Cc2cccc(Cl)c2)nc1-c1ccccc1.
What is the InChIKey of 3-butoxy-N-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]propan-1-amine?
The InChIKey is QTKQEIHZQPASNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4O/c1-2-3-14-29-15-8-13-25-17-22-23(20-10-5-4-6-11-20)27-28(26-22)18-19-9-7-12-21(24)16-19/h4-7,9-12,16,25H,2-3,8,13-15,17-18H2,1H3.
What are the key properties of 3-butoxy-N-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]propan-1-amine?
3-butoxy-N-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]propan-1-amine has a molecular weight of 412.97 g/mol, XLogP of 4.94, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-N-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 124822323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).