[5-(2-ethylhexyl)-4-hexylbenzotriazol-1-yl]methanamine

C21H36N4 — CID 175078260

IUPAC[5-(2-ethylhexyl)-4-hexylbenzotriazol-1-yl]methanamine
SMILESCCCCCCc1c(CC(CC)CCCC)ccc2c1nnn2CN
InChIInChI=1S/C21H36N4/c1-4-7-9-10-12-19-18(15-17(6-3)11-8-5-2)13-14-20-21(19)23-24-25(20)16-22/h13-14,17H,4-12,15-16,22H2,1-3H3
InChIKeyPOSKPNJTRQFQKX-UHFFFAOYSA-N
MW344.55 g/mol
LogP5.23
Rot. Bonds12

About [5-(2-ethylhexyl)-4-hexylbenzotriazol-1-yl]methanamine

[5-(2-ethylhexyl)-4-hexylbenzotriazol-1-yl]methanamine (PubChem CID 175078260) has the molecular formula C21H36N4 and a molecular weight of 344.55 g/mol. Its IUPAC name is [5-(2-ethylhexyl)-4-hexylbenzotriazol-1-yl]methanamine.

Molecular Properties

Compound Name[5-(2-ethylhexyl)-4-hexylbenzotriazol-1-yl]methanamine
PubChem CID175078260
Molecular FormulaC21H36N4
Molecular Weight344.55 g/mol
Exact Mass344.29
IUPAC Name[5-(2-ethylhexyl)-4-hexylbenzotriazol-1-yl]methanamine
SMILESCCCCCCc1c(CC(CC)CCCC)ccc2c1nnn2CN
InChIInChI=1S/C21H36N4/c1-4-7-9-10-12-19-18(15-17(6-3)11-8-5-2)13-14-20-21(19)23-24-25(20)16-22/h13-14,17H,4-12,15-16,22H2,1-3H3
InChIKeyPOSKPNJTRQFQKX-UHFFFAOYSA-N
XLogP5.23
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.55
LogP ≤ 55.23
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

[4-(2-ethylhexyl)benzotriazol-1-yl]methanamine
CID 151249264
1,2-bis(2-ethylhexyl)-3-nonylbenzene
CID 91541157
2-(2-ethylhexyl)-3-hexylterephthalic acid
CID 174230250
(3R)-N-[(2S)-2-ethylhexyl]-N-[(4-methylbenzotriazol-1-yl)methyl]octan-3-amine
CID 100913241
1-(2-ethylhexyl)-2-methylbenzene
CID 54294773
4-(2-ethylhexyl)benzene-1,2,3-triol
CID 58275156
2-[5,6-bis(2-ethylhexyl)-2H-benzotriazol-4-yl]ethanamine
CID 162023137
5,9-diethyl-7-(4-methylbenzotriazol-1-yl)tridecan-7-amine
CID 54144406
1-(6-ethyloctyl)-4-octylbenzene
CID 142518839
(2,3-dihexyl-6-nonylphenyl)methanamine
CID 161402444
5-(2-ethylhexyl)-6-hexylthieno[3,2-b]thiophene
CID 122397780
1,4-bis(2-ethylhexyl)-5-phenyltriazole
CID 175013598

Frequently Asked Questions

What is the IUPAC name of [5-(2-ethylhexyl)-4-hexylbenzotriazol-1-yl]methanamine?
The IUPAC name of [5-(2-ethylhexyl)-4-hexylbenzotriazol-1-yl]methanamine (CID 175078260) is [5-(2-ethylhexyl)-4-hexylbenzotriazol-1-yl]methanamine.
What is the SMILES notation for [5-(2-ethylhexyl)-4-hexylbenzotriazol-1-yl]methanamine?
The canonical SMILES for [5-(2-ethylhexyl)-4-hexylbenzotriazol-1-yl]methanamine is CCCCCCc1c(CC(CC)CCCC)ccc2c1nnn2CN.
What is the InChIKey of [5-(2-ethylhexyl)-4-hexylbenzotriazol-1-yl]methanamine?
The InChIKey is POSKPNJTRQFQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4/c1-4-7-9-10-12-19-18(15-17(6-3)11-8-5-2)13-14-20-21(19)23-24-25(20)16-22/h13-14,17H,4-12,15-16,22H2,1-3H3.
What are the key properties of [5-(2-ethylhexyl)-4-hexylbenzotriazol-1-yl]methanamine?
[5-(2-ethylhexyl)-4-hexylbenzotriazol-1-yl]methanamine has a molecular weight of 344.55 g/mol, XLogP of 5.23, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-ethylhexyl)-4-hexylbenzotriazol-1-yl]methanamine is sourced from PubChem (CID 175078260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).