N-[1-(4-chloro-2-methoxyphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine

C15H21ClN4O — CID 104997749

IUPACN-[1-(4-chloro-2-methoxyphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ncnn1C)c1ccc(Cl)cc1OC
InChIInChI=1S/C15H21ClN4O/c1-4-7-17-13(9-15-18-10-19-20(15)2)12-6-5-11(16)8-14(12)21-3/h5-6,8,10,13,17H,4,7,9H2,1-3H3
InChIKeyWEOBNQSBYRQDCC-UHFFFAOYSA-N
MW308.81 g/mol
LogP2.76
Rot. Bonds7

About N-[1-(4-chloro-2-methoxyphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine

N-[1-(4-chloro-2-methoxyphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine (PubChem CID 104997749) has the molecular formula C15H21ClN4O and a molecular weight of 308.81 g/mol. Its IUPAC name is N-[1-(4-chloro-2-methoxyphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(4-chloro-2-methoxyphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
PubChem CID104997749
Molecular FormulaC15H21ClN4O
Molecular Weight308.81 g/mol
Exact Mass308.14
IUPAC NameN-[1-(4-chloro-2-methoxyphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ncnn1C)c1ccc(Cl)cc1OC
InChIInChI=1S/C15H21ClN4O/c1-4-7-17-13(9-15-18-10-19-20(15)2)12-6-5-11(16)8-14(12)21-3/h5-6,8,10,13,17H,4,7,9H2,1-3H3
InChIKeyWEOBNQSBYRQDCC-UHFFFAOYSA-N
XLogP2.76
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 ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[1-(4-chloro-2-methoxyphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine with MolForge

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Related Compounds

1-(2,4-dimethoxyphenyl)-N-ethyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
CID 104997835
1-(5-chloro-2-methoxyphenyl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
CID 104997646
N-[1-(2-bromo-5-methylphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 104997675
N-[1-(2-bromo-5-fluorophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 104997928
N-[1-(2-methyl-3-pyridinyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 105159491
N-[(4-chloro-2-methoxyphenyl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine
CID 115858611
N-[1-(4-chloro-2-methoxyphenyl)-2-propoxyethyl]propan-1-amine
CID 105008460
N-[1-(3,6-dimethylpyridazin-4-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 105159598
N-[2-(2-methyl-1,2,4-triazol-3-yl)-1-(2,4,6-trifluorophenyl)ethyl]propan-1-amine
CID 104997839
N-[1-(1-benzothiophen-3-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 104997505
N-[1-(2-methoxyphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]propan-1-amine
CID 104604633
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(4-chloro-2-methoxyphenyl)-N-methylethanamine
CID 104996528

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chloro-2-methoxyphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(4-chloro-2-methoxyphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine (CID 104997749) is N-[1-(4-chloro-2-methoxyphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(4-chloro-2-methoxyphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(4-chloro-2-methoxyphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine is CCCNC(Cc1ncnn1C)c1ccc(Cl)cc1OC.
What is the InChIKey of N-[1-(4-chloro-2-methoxyphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine?
The InChIKey is WEOBNQSBYRQDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN4O/c1-4-7-17-13(9-15-18-10-19-20(15)2)12-6-5-11(16)8-14(12)21-3/h5-6,8,10,13,17H,4,7,9H2,1-3H3.
What are the key properties of N-[1-(4-chloro-2-methoxyphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine?
N-[1-(4-chloro-2-methoxyphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine has a molecular weight of 308.81 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chloro-2-methoxyphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine is sourced from PubChem (CID 104997749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).