N-[[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]methyl]propan-1-amine

C13H16Cl2N4 — CID 66192365

IUPACN-[[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(Cc2ccc(Cl)c(Cl)c2)nn1
InChIInChI=1S/C13H16Cl2N4/c1-2-5-16-7-11-9-19(18-17-11)8-10-3-4-12(14)13(15)6-10/h3-4,6,9,16H,2,5,7-8H2,1H3
InChIKeyOGVVSJDPFTYWCN-UHFFFAOYSA-N
MW299.21 g/mol
LogP3.13
Rot. Bonds6

About N-[[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]methyl]propan-1-amine

N-[[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]methyl]propan-1-amine (PubChem CID 66192365) has the molecular formula C13H16Cl2N4 and a molecular weight of 299.21 g/mol. Its IUPAC name is N-[[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]methyl]propan-1-amine
PubChem CID66192365
Molecular FormulaC13H16Cl2N4
Molecular Weight299.21 g/mol
Exact Mass298.08
IUPAC NameN-[[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(Cc2ccc(Cl)c(Cl)c2)nn1
InChIInChI=1S/C13H16Cl2N4/c1-2-5-16-7-11-9-19(18-17-11)8-10-3-4-12(14)13(15)6-10/h3-4,6,9,16H,2,5,7-8H2,1H3
InChIKeyOGVVSJDPFTYWCN-UHFFFAOYSA-N
XLogP3.13
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]methyl]-2-methoxyethanamine
CID 66192493
N-[[1-[(2-chloro-4-methylphenyl)methyl]triazol-4-yl]methyl]propan-1-amine
CID 106869351
N-[[1-(1,3-benzodioxol-5-ylmethyl)triazol-4-yl]methyl]propan-1-amine
CID 66192750
N-[[1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]triazol-4-yl]methyl]propan-1-amine
CID 66194496
N-[[1-[(5-bromothiophen-3-yl)methyl]triazol-4-yl]methyl]propan-1-amine
CID 66194700
N-[[1-[2-(2,5-dichlorophenoxy)ethyl]triazol-4-yl]methyl]propan-1-amine
CID 62450398
N-[[1-(thiophen-2-ylmethyl)triazol-4-yl]methyl]propan-1-amine
CID 66192968
N-[[1-[(4-chloro-3-fluorophenyl)methyl]triazol-4-yl]methyl]propan-2-amine
CID 107889086
N-[[1-[(2-chloro-6-nitrophenyl)methyl]triazol-4-yl]methyl]propan-1-amine
CID 66194525
N-[[1-[(1-propan-2-ylpyrazol-3-yl)methyl]triazol-4-yl]methyl]propan-1-amine
CID 66191986
N-[(1-pentyltriazol-4-yl)methyl]propan-1-amine
CID 66194122
N-[[1-[(2-ethyl-5-methylpyrazol-3-yl)methyl]triazol-4-yl]methyl]propan-1-amine
CID 66193734

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]methyl]propan-1-amine (CID 66192365) is N-[[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]methyl]propan-1-amine is CCCNCc1cn(Cc2ccc(Cl)c(Cl)c2)nn1.
What is the InChIKey of N-[[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]methyl]propan-1-amine?
The InChIKey is OGVVSJDPFTYWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N4/c1-2-5-16-7-11-9-19(18-17-11)8-10-3-4-12(14)13(15)6-10/h3-4,6,9,16H,2,5,7-8H2,1H3.
What are the key properties of N-[[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]methyl]propan-1-amine?
N-[[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]methyl]propan-1-amine has a molecular weight of 299.21 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 66192365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).