N-[[1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]triazol-4-yl]methyl]propan-1-amine

C14H17ClN4O2 — CID 66194496

IUPACN-[[1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]triazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(Cc2cc(Cl)c3c(c2)OCO3)nn1
InChIInChI=1S/C14H17ClN4O2/c1-2-3-16-6-11-8-19(18-17-11)7-10-4-12(15)14-13(5-10)20-9-21-14/h4-5,8,16H,2-3,6-7,9H2,1H3
InChIKeyDDUURWSXSPWDOQ-UHFFFAOYSA-N
MW308.77 g/mol
LogP2.21
Rot. Bonds6

About N-[[1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]triazol-4-yl]methyl]propan-1-amine

N-[[1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]triazol-4-yl]methyl]propan-1-amine (PubChem CID 66194496) has the molecular formula C14H17ClN4O2 and a molecular weight of 308.77 g/mol. Its IUPAC name is N-[[1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]triazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]triazol-4-yl]methyl]propan-1-amine
PubChem CID66194496
Molecular FormulaC14H17ClN4O2
Molecular Weight308.77 g/mol
Exact Mass308.10
IUPAC NameN-[[1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]triazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(Cc2cc(Cl)c3c(c2)OCO3)nn1
InChIInChI=1S/C14H17ClN4O2/c1-2-3-16-6-11-8-19(18-17-11)7-10-4-12(15)14-13(5-10)20-9-21-14/h4-5,8,16H,2-3,6-7,9H2,1H3
InChIKeyDDUURWSXSPWDOQ-UHFFFAOYSA-N
XLogP2.21
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.77
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-(1,3-benzodioxol-5-ylmethyl)triazol-4-yl]methyl]propan-1-amine
CID 66192750
N-[[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]methyl]propan-1-amine
CID 66192365
[1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]triazol-4-yl]methanamine
CID 62053944
N-[[1-[(2-chloro-4-methylphenyl)methyl]triazol-4-yl]methyl]propan-1-amine
CID 106869351
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]octan-1-amine
CID 78911417
N-[[1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]triazol-4-yl]methyl]ethanamine
CID 66194273
N-[[1-[(5-bromothiophen-3-yl)methyl]triazol-4-yl]methyl]propan-1-amine
CID 66194700
N-[[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]methyl]-2-methoxyethanamine
CID 66192493
1-(7-chloro-1,3-benzodioxol-5-yl)-N-[(1-methylpyrazol-4-yl)methyl]methanamine
CID 61350794
5-hydroxy-2-[[4-(propylaminomethyl)triazol-1-yl]methyl]pyran-4-one
CID 66191785
2-(7-chloro-1,3-benzodioxol-5-yl)-N-methylethanamine
CID 64868326
N-[[1-(thiophen-2-ylmethyl)triazol-4-yl]methyl]propan-1-amine
CID 66192968

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]triazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]triazol-4-yl]methyl]propan-1-amine (CID 66194496) is N-[[1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]triazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]triazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]triazol-4-yl]methyl]propan-1-amine is CCCNCc1cn(Cc2cc(Cl)c3c(c2)OCO3)nn1.
What is the InChIKey of N-[[1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]triazol-4-yl]methyl]propan-1-amine?
The InChIKey is DDUURWSXSPWDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4O2/c1-2-3-16-6-11-8-19(18-17-11)7-10-4-12(15)14-13(5-10)20-9-21-14/h4-5,8,16H,2-3,6-7,9H2,1H3.
What are the key properties of N-[[1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]triazol-4-yl]methyl]propan-1-amine?
N-[[1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]triazol-4-yl]methyl]propan-1-amine has a molecular weight of 308.77 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]triazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 66194496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).