N-[[1-[2-(2-chloro-4-methylphenoxy)ethyl]triazol-4-yl]methyl]propan-2-amine

C15H21ClN4O — CID 62672051

IUPACN-[[1-[2-(2-chloro-4-methylphenoxy)ethyl]triazol-4-yl]methyl]propan-2-amine
SMILESCc1ccc(OCCn2cc(CNC(C)C)nn2)c(Cl)c1
InChIInChI=1S/C15H21ClN4O/c1-11(2)17-9-13-10-20(19-18-13)6-7-21-15-5-4-12(3)8-14(15)16/h4-5,8,10-11,17H,6-7,9H2,1-3H3
InChIKeyCCTWBFVNTJGUPH-UHFFFAOYSA-N
MW308.81 g/mol
LogP2.82
Rot. Bonds7

About N-[[1-[2-(2-chloro-4-methylphenoxy)ethyl]triazol-4-yl]methyl]propan-2-amine

N-[[1-[2-(2-chloro-4-methylphenoxy)ethyl]triazol-4-yl]methyl]propan-2-amine (PubChem CID 62672051) has the molecular formula C15H21ClN4O and a molecular weight of 308.81 g/mol. Its IUPAC name is N-[[1-[2-(2-chloro-4-methylphenoxy)ethyl]triazol-4-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[1-[2-(2-chloro-4-methylphenoxy)ethyl]triazol-4-yl]methyl]propan-2-amine
PubChem CID62672051
Molecular FormulaC15H21ClN4O
Molecular Weight308.81 g/mol
Exact Mass308.14
IUPAC NameN-[[1-[2-(2-chloro-4-methylphenoxy)ethyl]triazol-4-yl]methyl]propan-2-amine
SMILESCc1ccc(OCCn2cc(CNC(C)C)nn2)c(Cl)c1
InChIInChI=1S/C15H21ClN4O/c1-11(2)17-9-13-10-20(19-18-13)6-7-21-15-5-4-12(3)8-14(15)16/h4-5,8,10-11,17H,6-7,9H2,1-3H3
InChIKeyCCTWBFVNTJGUPH-UHFFFAOYSA-N
XLogP2.82
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-(2-chloro-4-methylphenoxy)ethyl]triazol-4-yl]methyl]propan-2-amine?
The IUPAC name of N-[[1-[2-(2-chloro-4-methylphenoxy)ethyl]triazol-4-yl]methyl]propan-2-amine (CID 62672051) is N-[[1-[2-(2-chloro-4-methylphenoxy)ethyl]triazol-4-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[1-[2-(2-chloro-4-methylphenoxy)ethyl]triazol-4-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[1-[2-(2-chloro-4-methylphenoxy)ethyl]triazol-4-yl]methyl]propan-2-amine is Cc1ccc(OCCn2cc(CNC(C)C)nn2)c(Cl)c1.
What is the InChIKey of N-[[1-[2-(2-chloro-4-methylphenoxy)ethyl]triazol-4-yl]methyl]propan-2-amine?
The InChIKey is CCTWBFVNTJGUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN4O/c1-11(2)17-9-13-10-20(19-18-13)6-7-21-15-5-4-12(3)8-14(15)16/h4-5,8,10-11,17H,6-7,9H2,1-3H3.
What are the key properties of N-[[1-[2-(2-chloro-4-methylphenoxy)ethyl]triazol-4-yl]methyl]propan-2-amine?
N-[[1-[2-(2-chloro-4-methylphenoxy)ethyl]triazol-4-yl]methyl]propan-2-amine has a molecular weight of 308.81 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-(2-chloro-4-methylphenoxy)ethyl]triazol-4-yl]methyl]propan-2-amine is sourced from PubChem (CID 62672051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).