2-[(4-chlorophenyl)methyl]-N-methyl-3-(1-methyltriazol-4-yl)propan-1-amine

C14H19ClN4 — CID 107052956

IUPAC2-[(4-chlorophenyl)methyl]-N-methyl-3-(1-methyltriazol-4-yl)propan-1-amine
SMILESCNCC(Cc1ccc(Cl)cc1)Cc1cn(C)nn1
InChIInChI=1S/C14H19ClN4/c1-16-9-12(8-14-10-19(2)18-17-14)7-11-3-5-13(15)6-4-11/h3-6,10,12,16H,7-9H2,1-2H3
InChIKeyREWPNIKVVMJOBX-UHFFFAOYSA-N
MW278.79 g/mol
LogP2.09
Rot. Bonds6

About 2-[(4-chlorophenyl)methyl]-N-methyl-3-(1-methyltriazol-4-yl)propan-1-amine

2-[(4-chlorophenyl)methyl]-N-methyl-3-(1-methyltriazol-4-yl)propan-1-amine (PubChem CID 107052956) has the molecular formula C14H19ClN4 and a molecular weight of 278.79 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-N-methyl-3-(1-methyltriazol-4-yl)propan-1-amine.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-N-methyl-3-(1-methyltriazol-4-yl)propan-1-amine
PubChem CID107052956
Molecular FormulaC14H19ClN4
Molecular Weight278.79 g/mol
Exact Mass278.13
IUPAC Name2-[(4-chlorophenyl)methyl]-N-methyl-3-(1-methyltriazol-4-yl)propan-1-amine
SMILESCNCC(Cc1ccc(Cl)cc1)Cc1cn(C)nn1
InChIInChI=1S/C14H19ClN4/c1-16-9-12(8-14-10-19(2)18-17-14)7-11-3-5-13(15)6-4-11/h3-6,10,12,16H,7-9H2,1-2H3
InChIKeyREWPNIKVVMJOBX-UHFFFAOYSA-N
XLogP2.09
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.79
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-bromophenyl)methyl]-N-methyl-3-(1-methyltriazol-4-yl)propan-1-amine
CID 107053010
2-[(4-chlorophenyl)methyl]-N-methyl-3-(2-methyltetrazol-5-yl)propan-1-amine
CID 107052955
2-[(4-chlorophenyl)methyl]-N-methyl-3-(1-propan-2-ylpyrazol-3-yl)propan-1-amine
CID 64771939
2-(4-chlorophenyl)-3-(1-methyltriazol-4-yl)-N-propylpropan-1-amine
CID 107053398
2-(3-chlorophenyl)-N-methyl-3-(1-methyltriazol-4-yl)propan-1-amine
CID 107053437
2-benzyl-3-(1-methyltriazol-4-yl)-N-propylpropan-1-amine
CID 107052862
4-[2-(bromomethyl)-3-(4-methylphenyl)propyl]-1-methyltriazole
CID 107058130
2-(2-chlorophenyl)-N-methyl-3-(1-methyltriazol-4-yl)propan-1-amine
CID 107053484
2-[(4-methoxyphenyl)methyl]-3-(1-methyltriazol-4-yl)propan-1-amine
CID 107052817
3-(4-chlorophenyl)-2-[(2-chlorophenyl)methyl]-N-methylpropan-1-amine
CID 63523145
1-(2,5-dichlorophenyl)-N-methyl-2-(1-methyltriazol-4-yl)ethanamine
CID 107063841
2-[(1-methyltriazol-4-yl)methyl]propane-1,3-diol
CID 107058357

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-N-methyl-3-(1-methyltriazol-4-yl)propan-1-amine?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-N-methyl-3-(1-methyltriazol-4-yl)propan-1-amine (CID 107052956) is 2-[(4-chlorophenyl)methyl]-N-methyl-3-(1-methyltriazol-4-yl)propan-1-amine.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-N-methyl-3-(1-methyltriazol-4-yl)propan-1-amine?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-N-methyl-3-(1-methyltriazol-4-yl)propan-1-amine is CNCC(Cc1ccc(Cl)cc1)Cc1cn(C)nn1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-N-methyl-3-(1-methyltriazol-4-yl)propan-1-amine?
The InChIKey is REWPNIKVVMJOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN4/c1-16-9-12(8-14-10-19(2)18-17-14)7-11-3-5-13(15)6-4-11/h3-6,10,12,16H,7-9H2,1-2H3.
What are the key properties of 2-[(4-chlorophenyl)methyl]-N-methyl-3-(1-methyltriazol-4-yl)propan-1-amine?
2-[(4-chlorophenyl)methyl]-N-methyl-3-(1-methyltriazol-4-yl)propan-1-amine has a molecular weight of 278.79 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-N-methyl-3-(1-methyltriazol-4-yl)propan-1-amine is sourced from PubChem (CID 107052956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).