N',N'-dibutyl-N-[(4-methylbenzotriazol-1-yl)methyl]propane-1,3-diamine

C19H33N5 — CID 91491152

IUPACN',N'-dibutyl-N-[(4-methylbenzotriazol-1-yl)methyl]propane-1,3-diamine
SMILESCCCCN(CCCC)CCCNCn1nnc2c(C)cccc21
InChIInChI=1S/C19H33N5/c1-4-6-13-23(14-7-5-2)15-9-12-20-16-24-18-11-8-10-17(3)19(18)21-22-24/h8,10-11,20H,4-7,9,12-16H2,1-3H3
InChIKeyOOMVORSFSWZOQV-UHFFFAOYSA-N
MW331.51 g/mol
LogP3.58
Rot. Bonds12

About N',N'-dibutyl-N-[(4-methylbenzotriazol-1-yl)methyl]propane-1,3-diamine

N',N'-dibutyl-N-[(4-methylbenzotriazol-1-yl)methyl]propane-1,3-diamine (PubChem CID 91491152) has the molecular formula C19H33N5 and a molecular weight of 331.51 g/mol. Its IUPAC name is N',N'-dibutyl-N-[(4-methylbenzotriazol-1-yl)methyl]propane-1,3-diamine.

Molecular Properties

Compound NameN',N'-dibutyl-N-[(4-methylbenzotriazol-1-yl)methyl]propane-1,3-diamine
PubChem CID91491152
Molecular FormulaC19H33N5
Molecular Weight331.51 g/mol
Exact Mass331.27
IUPAC NameN',N'-dibutyl-N-[(4-methylbenzotriazol-1-yl)methyl]propane-1,3-diamine
SMILESCCCCN(CCCC)CCCNCn1nnc2c(C)cccc21
InChIInChI=1S/C19H33N5/c1-4-6-13-23(14-7-5-2)15-9-12-20-16-24-18-11-8-10-17(3)19(18)21-22-24/h8,10-11,20H,4-7,9,12-16H2,1-3H3
InChIKeyOOMVORSFSWZOQV-UHFFFAOYSA-N
XLogP3.58
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.51
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-4-methylbenzotriazole
CID 121401272
N,N-dimethyl-2-(4-methylbenzotriazol-1-yl)ethanamine
CID 175951932
N-(benzotriazol-1-ylmethyl)undecan-1-amine
CID 87833525
N',N'-dibutyl-N-[(2-methylphenyl)methyl]propane-1,3-diamine;dihydrochloride
CID 17214735
(3R)-N-[(2S)-2-ethylhexyl]-N-[(4-methylbenzotriazol-1-yl)methyl]octan-3-amine
CID 100913241
4-methyl-1-prop-2-enylbenzotriazole
CID 134239382
2-[2-hydroxyethyl-[(4-methylbenzotriazol-1-yl)methyl]amino]ethanol;2-[2-hydroxyethyl-[(5-methylbenzotriazol-1-yl)methyl]amino]ethanol
CID 162028303
3-(4-methylbenzotriazol-1-yl)propanoic acid
CID 170854505
1-tert-butyl-4-methylbenzotriazole
CID 21069623
N-[(3-bromophenyl)methyl]-N',N'-dibutylpropane-1,3-diamine;dihydrochloride
CID 17214537
N',N'-dibutyl-N-[(9-ethylcarbazol-3-yl)methyl]propane-1,3-diamine;dihydrochloride
CID 17214739
5,9-diethyl-7-(4-methylbenzotriazol-1-yl)tridecan-7-amine
CID 54144406

Frequently Asked Questions

What is the IUPAC name of N',N'-dibutyl-N-[(4-methylbenzotriazol-1-yl)methyl]propane-1,3-diamine?
The IUPAC name of N',N'-dibutyl-N-[(4-methylbenzotriazol-1-yl)methyl]propane-1,3-diamine (CID 91491152) is N',N'-dibutyl-N-[(4-methylbenzotriazol-1-yl)methyl]propane-1,3-diamine.
What is the SMILES notation for N',N'-dibutyl-N-[(4-methylbenzotriazol-1-yl)methyl]propane-1,3-diamine?
The canonical SMILES for N',N'-dibutyl-N-[(4-methylbenzotriazol-1-yl)methyl]propane-1,3-diamine is CCCCN(CCCC)CCCNCn1nnc2c(C)cccc21.
What is the InChIKey of N',N'-dibutyl-N-[(4-methylbenzotriazol-1-yl)methyl]propane-1,3-diamine?
The InChIKey is OOMVORSFSWZOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5/c1-4-6-13-23(14-7-5-2)15-9-12-20-16-24-18-11-8-10-17(3)19(18)21-22-24/h8,10-11,20H,4-7,9,12-16H2,1-3H3.
What are the key properties of N',N'-dibutyl-N-[(4-methylbenzotriazol-1-yl)methyl]propane-1,3-diamine?
N',N'-dibutyl-N-[(4-methylbenzotriazol-1-yl)methyl]propane-1,3-diamine has a molecular weight of 331.51 g/mol, XLogP of 3.58, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dibutyl-N-[(4-methylbenzotriazol-1-yl)methyl]propane-1,3-diamine is sourced from PubChem (CID 91491152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).