1-(3,4-dichlorophenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine

C13H16Cl2N4 — CID 114688813

IUPAC1-(3,4-dichlorophenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine
SMILESCCCn1nncc1C(NC)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H16Cl2N4/c1-3-6-19-12(8-17-18-19)13(16-2)9-4-5-10(14)11(15)7-9/h4-5,7-8,13,16H,3,6H2,1-2H3
InChIKeyJONWLQVAHVAUTO-UHFFFAOYSA-N
MW299.21 g/mol
LogP3.30
Rot. Bonds5

About 1-(3,4-dichlorophenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine

1-(3,4-dichlorophenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine (PubChem CID 114688813) has the molecular formula C13H16Cl2N4 and a molecular weight of 299.21 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine
PubChem CID114688813
Molecular FormulaC13H16Cl2N4
Molecular Weight299.21 g/mol
Exact Mass298.08
IUPAC Name1-(3,4-dichlorophenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine
SMILESCCCn1nncc1C(NC)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H16Cl2N4/c1-3-6-19-12(8-17-18-19)13(16-2)9-4-5-10(14)11(15)7-9/h4-5,7-8,13,16H,3,6H2,1-2H3
InChIKeyJONWLQVAHVAUTO-UHFFFAOYSA-N
XLogP3.30
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-bromo-2-chlorophenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine
CID 105038917
N-methyl-1-naphthalen-2-yl-1-(3-propyltriazol-4-yl)methanamine
CID 114687541
1-(4-methoxyphenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine
CID 114686853
1-(3-fluoro-4-methylphenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine
CID 114687190
1-(3-bromo-4-methylphenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine
CID 105038815
N-methyl-1-(3-propyltriazol-4-yl)-1-[4-(trifluoromethyl)phenyl]methanamine
CID 105038531
1-(3-bromophenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine
CID 114687111
N-[(4-chloro-3-fluorophenyl)-(3-propyltriazol-4-yl)methyl]propan-1-amine
CID 107995221
N-[(3-chloro-4-iodophenyl)-(3-propyltriazol-4-yl)methyl]propan-1-amine
CID 103216251
1-(3-fluoro-5-methylphenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine
CID 114688825
1-[3-(difluoromethoxy)phenyl]-N-methyl-1-(3-propyltriazol-4-yl)methanamine
CID 105038760
1-(3-bromo-5-methylphenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine
CID 105038575

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine?
The IUPAC name of 1-(3,4-dichlorophenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine (CID 114688813) is 1-(3,4-dichlorophenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine?
The canonical SMILES for 1-(3,4-dichlorophenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine is CCCn1nncc1C(NC)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine?
The InChIKey is JONWLQVAHVAUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N4/c1-3-6-19-12(8-17-18-19)13(16-2)9-4-5-10(14)11(15)7-9/h4-5,7-8,13,16H,3,6H2,1-2H3.
What are the key properties of 1-(3,4-dichlorophenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine?
1-(3,4-dichlorophenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine has a molecular weight of 299.21 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine is sourced from PubChem (CID 114688813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).