N-(benzotriazol-1-ylmethyl)-2-tetradecoxyaniline

C27H40N4O — CID 3581777

IUPACN-(benzotriazol-1-ylmethyl)-2-tetradecoxyaniline
SMILESCCCCCCCCCCCCCCOc1ccccc1NCn1nnc2ccccc21
InChIInChI=1S/C27H40N4O/c1-2-3-4-5-6-7-8-9-10-11-12-17-22-32-27-21-16-14-19-25(27)28-23-31-26-20-15-13-18-24(26)29-30-31/h13-16,18-21,28H,2-12,17,22-23H2,1H3
InChIKeyFGTQEUXJKFEIEW-UHFFFAOYSA-N
MW436.64 g/mol
LogP7.58
Rot. Bonds17

About N-(benzotriazol-1-ylmethyl)-2-tetradecoxyaniline

N-(benzotriazol-1-ylmethyl)-2-tetradecoxyaniline (PubChem CID 3581777) has the molecular formula C27H40N4O and a molecular weight of 436.64 g/mol. Its IUPAC name is N-(benzotriazol-1-ylmethyl)-2-tetradecoxyaniline.

Molecular Properties

Compound NameN-(benzotriazol-1-ylmethyl)-2-tetradecoxyaniline
PubChem CID3581777
Molecular FormulaC27H40N4O
Molecular Weight436.64 g/mol
Exact Mass436.32
IUPAC NameN-(benzotriazol-1-ylmethyl)-2-tetradecoxyaniline
SMILESCCCCCCCCCCCCCCOc1ccccc1NCn1nnc2ccccc21
InChIInChI=1S/C27H40N4O/c1-2-3-4-5-6-7-8-9-10-11-12-17-22-32-27-21-16-14-19-25(27)28-23-31-26-20-15-13-18-24(26)29-30-31/h13-16,18-21,28H,2-12,17,22-23H2,1H3
InChIKeyFGTQEUXJKFEIEW-UHFFFAOYSA-N
XLogP7.58
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.64
LogP ≤ 57.58
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

4-(3-(Benzotriazol-1-yl)propyl)-1-(2-methoxyphenyl)piperazine
CID 133001
1-{4-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-butyl}-1H-benzotriazole
CID 10090259
N-(2-Methoxyphenyl)-1H-benzotriazole-1-methanamine
CID 708613
4-(5-Methyl-benzotriazol-1-yl)-piperidine-1-carboxylic acid (2-ethoxy-phenyl)-amide
CID 651324
N-(4-ethoxyphenyl)-N'-(1-methyl-1H-1,2,3-benzotriazol-5-yl)urea
CID 893343
1-(2-Methoxy-phenyl)-3-(1-methyl-1H-benzotriazol-5-yl)-urea
CID 893629
1-{2-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-ethyl}-1H-benzotriazole
CID 10042704
1-[2-(3-Benzotriazol-2-yl-propoxy)-6-dimethylamino-phenyl]-3-pentyl-urea
CID 10093846
N-(1H-1,2,3-benzotriazol-1-ylmethyl)-4-methoxyaniline
CID 721566
N-(1H-benzotriazol-1-ylmethyl)-5-chloro-2-methoxyaniline
CID 677594
N-(benzotriazol-1-ylmethyl)-2-(trifluoromethoxy)aniline
CID 2733050
N-(benzotriazol-1-ylmethyl)-4-(trifluoromethoxy)aniline
CID 2733052

Frequently Asked Questions

What is the IUPAC name of N-(benzotriazol-1-ylmethyl)-2-tetradecoxyaniline?
The IUPAC name of N-(benzotriazol-1-ylmethyl)-2-tetradecoxyaniline (CID 3581777) is N-(benzotriazol-1-ylmethyl)-2-tetradecoxyaniline.
What is the SMILES notation for N-(benzotriazol-1-ylmethyl)-2-tetradecoxyaniline?
The canonical SMILES for N-(benzotriazol-1-ylmethyl)-2-tetradecoxyaniline is CCCCCCCCCCCCCCOc1ccccc1NCn1nnc2ccccc21.
What is the InChIKey of N-(benzotriazol-1-ylmethyl)-2-tetradecoxyaniline?
The InChIKey is FGTQEUXJKFEIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N4O/c1-2-3-4-5-6-7-8-9-10-11-12-17-22-32-27-21-16-14-19-25(27)28-23-31-26-20-15-13-18-24(26)29-30-31/h13-16,18-21,28H,2-12,17,22-23H2,1H3.
What are the key properties of N-(benzotriazol-1-ylmethyl)-2-tetradecoxyaniline?
N-(benzotriazol-1-ylmethyl)-2-tetradecoxyaniline has a molecular weight of 436.64 g/mol, XLogP of 7.58, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzotriazol-1-ylmethyl)-2-tetradecoxyaniline is sourced from PubChem (CID 3581777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).