N,N-dimethyl-3-[4-[2-[4-[4-(1-methyltriazol-4-yl)phenyl]triazol-1-yl]ethyl]phenoxy]propan-1-amine

C24H29N7O — CID 163963700

IUPACN,N-dimethyl-3-[4-[2-[4-[4-(1-methyltriazol-4-yl)phenyl]triazol-1-yl]ethyl]phenoxy]propan-1-amine
SMILESCN(C)CCCOc1ccc(CCn2cc(-c3ccc(-c4cn(C)nn4)cc3)nn2)cc1
InChIInChI=1S/C24H29N7O/c1-29(2)14-4-16-32-22-11-5-19(6-12-22)13-15-31-18-24(26-28-31)21-9-7-20(8-10-21)23-17-30(3)27-25-23/h5-12,17-18H,4,13-16H2,1-3H3
InChIKeySJTNJXLZLCQLHO-UHFFFAOYSA-N
MW431.54 g/mol
LogP3.31
Rot. Bonds10

About N,N-dimethyl-3-[4-[2-[4-[4-(1-methyltriazol-4-yl)phenyl]triazol-1-yl]ethyl]phenoxy]propan-1-amine

N,N-dimethyl-3-[4-[2-[4-[4-(1-methyltriazol-4-yl)phenyl]triazol-1-yl]ethyl]phenoxy]propan-1-amine (PubChem CID 163963700) has the molecular formula C24H29N7O and a molecular weight of 431.54 g/mol. Its IUPAC name is N,N-dimethyl-3-[4-[2-[4-[4-(1-methyltriazol-4-yl)phenyl]triazol-1-yl]ethyl]phenoxy]propan-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-3-[4-[2-[4-[4-(1-methyltriazol-4-yl)phenyl]triazol-1-yl]ethyl]phenoxy]propan-1-amine
PubChem CID163963700
Molecular FormulaC24H29N7O
Molecular Weight431.54 g/mol
Exact Mass431.24
IUPAC NameN,N-dimethyl-3-[4-[2-[4-[4-(1-methyltriazol-4-yl)phenyl]triazol-1-yl]ethyl]phenoxy]propan-1-amine
SMILESCN(C)CCCOc1ccc(CCn2cc(-c3ccc(-c4cn(C)nn4)cc3)nn2)cc1
InChIInChI=1S/C24H29N7O/c1-29(2)14-4-16-32-22-11-5-19(6-12-22)13-15-31-18-24(26-28-31)21-9-7-20(8-10-21)23-17-30(3)27-25-23/h5-12,17-18H,4,13-16H2,1-3H3
InChIKeySJTNJXLZLCQLHO-UHFFFAOYSA-N
XLogP3.31
TPSA73.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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,N-dimethyl-3-[4-[2-[4-[4-(1-methyltriazol-4-yl)phenyl]triazol-1-yl]ethyl]phenoxy]propan-1-amine?
The IUPAC name of N,N-dimethyl-3-[4-[2-[4-[4-(1-methyltriazol-4-yl)phenyl]triazol-1-yl]ethyl]phenoxy]propan-1-amine (CID 163963700) is N,N-dimethyl-3-[4-[2-[4-[4-(1-methyltriazol-4-yl)phenyl]triazol-1-yl]ethyl]phenoxy]propan-1-amine.
What is the SMILES notation for N,N-dimethyl-3-[4-[2-[4-[4-(1-methyltriazol-4-yl)phenyl]triazol-1-yl]ethyl]phenoxy]propan-1-amine?
The canonical SMILES for N,N-dimethyl-3-[4-[2-[4-[4-(1-methyltriazol-4-yl)phenyl]triazol-1-yl]ethyl]phenoxy]propan-1-amine is CN(C)CCCOc1ccc(CCn2cc(-c3ccc(-c4cn(C)nn4)cc3)nn2)cc1.
What is the InChIKey of N,N-dimethyl-3-[4-[2-[4-[4-(1-methyltriazol-4-yl)phenyl]triazol-1-yl]ethyl]phenoxy]propan-1-amine?
The InChIKey is SJTNJXLZLCQLHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O/c1-29(2)14-4-16-32-22-11-5-19(6-12-22)13-15-31-18-24(26-28-31)21-9-7-20(8-10-21)23-17-30(3)27-25-23/h5-12,17-18H,4,13-16H2,1-3H3.
What are the key properties of N,N-dimethyl-3-[4-[2-[4-[4-(1-methyltriazol-4-yl)phenyl]triazol-1-yl]ethyl]phenoxy]propan-1-amine?
N,N-dimethyl-3-[4-[2-[4-[4-(1-methyltriazol-4-yl)phenyl]triazol-1-yl]ethyl]phenoxy]propan-1-amine has a molecular weight of 431.54 g/mol, XLogP of 3.31, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[4-[2-[4-[4-(1-methyltriazol-4-yl)phenyl]triazol-1-yl]ethyl]phenoxy]propan-1-amine is sourced from PubChem (CID 163963700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).