1-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]methanamine

C15H21ClN4O2 — CID 56822512

IUPAC1-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]methanamine
SMILESCCOc1cc(CNCc2nnc(C)n2C)cc(Cl)c1OC
InChIInChI=1S/C15H21ClN4O2/c1-5-22-13-7-11(6-12(16)15(13)21-4)8-17-9-14-19-18-10(2)20(14)3/h6-7,17H,5,8-9H2,1-4H3
InChIKeyLYYWXSNVOKEDLH-UHFFFAOYSA-N
MW324.81 g/mol
LogP2.47
Rot. Bonds7

About 1-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]methanamine

1-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]methanamine (PubChem CID 56822512) has the molecular formula C15H21ClN4O2 and a molecular weight of 324.81 g/mol. Its IUPAC name is 1-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]methanamine
PubChem CID56822512
Molecular FormulaC15H21ClN4O2
Molecular Weight324.81 g/mol
Exact Mass324.14
IUPAC Name1-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]methanamine
SMILESCCOc1cc(CNCc2nnc(C)n2C)cc(Cl)c1OC
InChIInChI=1S/C15H21ClN4O2/c1-5-22-13-7-11(6-12(16)15(13)21-4)8-17-9-14-19-18-10(2)20(14)3/h6-7,17H,5,8-9H2,1-4H3
InChIKeyLYYWXSNVOKEDLH-UHFFFAOYSA-N
XLogP2.47
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.81
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-1-(4-methylphenyl)methanamine;hydrochloride
CID 17332519
N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]propan-1-amine;hydrochloride
CID 17292224
1-[3-chloro-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-5-methoxyphenyl]-N-methylmethanamine
CID 43524998
N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]heptan-1-amine
CID 4717579
N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-3-methylbutan-1-amine
CID 17210555
1-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-2-methylpropan-2-ol
CID 119128569
N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-3-ethyl-1-methylpyrazol-5-amine
CID 71855762
[2-[[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]methyl]phenyl]methanol
CID 110906112
2-[3-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]propylamino]ethanol;dihydrochloride
CID 17214212
(2S)-N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]butan-2-amine
CID 40726527
N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-2-(4-fluorophenyl)ethanamine
CID 4718935
N-(1H-benzimidazol-2-ylmethyl)-1-(3-chloro-5-ethoxy-4-methoxyphenyl)methanamine
CID 66526739

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]methanamine?
The IUPAC name of 1-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]methanamine (CID 56822512) is 1-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]methanamine.
What is the SMILES notation for 1-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]methanamine?
The canonical SMILES for 1-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]methanamine is CCOc1cc(CNCc2nnc(C)n2C)cc(Cl)c1OC.
What is the InChIKey of 1-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]methanamine?
The InChIKey is LYYWXSNVOKEDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN4O2/c1-5-22-13-7-11(6-12(16)15(13)21-4)8-17-9-14-19-18-10(2)20(14)3/h6-7,17H,5,8-9H2,1-4H3.
What are the key properties of 1-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]methanamine?
1-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]methanamine has a molecular weight of 324.81 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]methanamine is sourced from PubChem (CID 56822512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).