(3R)-N-[(2S)-2-ethylhexyl]-N-[(4-methylbenzotriazol-1-yl)methyl]octan-3-amine

C24H42N4 — CID 100913241

IUPAC(3R)-N-[(2S)-2-ethylhexyl]-N-[(4-methylbenzotriazol-1-yl)methyl]octan-3-amine
SMILESCCCCC[C@@H](CC)N(C[C@@H](CC)CCCC)Cn1nnc2c(C)cccc21
InChIInChI=1S/C24H42N4/c1-6-10-12-16-22(9-4)27(18-21(8-3)15-11-7-2)19-28-23-17-13-14-20(5)24(23)25-26-28/h13-14,17,21-22H,6-12,15-16,18-19H2,1-5H3/t21-,22+/m0/s1
InChIKeyLJBPXRPIIKMWOG-FCHUYYIVSA-N
MW386.63 g/mol
LogP6.57
Rot. Bonds14

About (3R)-N-[(2S)-2-ethylhexyl]-N-[(4-methylbenzotriazol-1-yl)methyl]octan-3-amine

(3R)-N-[(2S)-2-ethylhexyl]-N-[(4-methylbenzotriazol-1-yl)methyl]octan-3-amine (PubChem CID 100913241) has the molecular formula C24H42N4 and a molecular weight of 386.63 g/mol. Its IUPAC name is (3R)-N-[(2S)-2-ethylhexyl]-N-[(4-methylbenzotriazol-1-yl)methyl]octan-3-amine.

Molecular Properties

Compound Name(3R)-N-[(2S)-2-ethylhexyl]-N-[(4-methylbenzotriazol-1-yl)methyl]octan-3-amine
PubChem CID100913241
Molecular FormulaC24H42N4
Molecular Weight386.63 g/mol
Exact Mass386.34
IUPAC Name(3R)-N-[(2S)-2-ethylhexyl]-N-[(4-methylbenzotriazol-1-yl)methyl]octan-3-amine
SMILESCCCCC[C@@H](CC)N(C[C@@H](CC)CCCC)Cn1nnc2c(C)cccc21
InChIInChI=1S/C24H42N4/c1-6-10-12-16-22(9-4)27(18-21(8-3)15-11-7-2)19-28-23-17-13-14-20(5)24(23)25-26-28/h13-14,17,21-22H,6-12,15-16,18-19H2,1-5H3/t21-,22+/m0/s1
InChIKeyLJBPXRPIIKMWOG-FCHUYYIVSA-N
XLogP6.57
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.63
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5,9-diethyl-7-(4-methylbenzotriazol-1-yl)tridecan-7-amine
CID 54144406
2-ethyl-N-(2-ethylhexyl)-N-heptan-3-ylhexan-1-amine
CID 170537476
[4-(2-ethylhexyl)benzotriazol-1-yl]methanamine
CID 151249264
N',N'-dibutyl-N-[(4-methylbenzotriazol-1-yl)methyl]propane-1,3-diamine
CID 91491152
N,N-dimethyl-2-(4-methylbenzotriazol-1-yl)ethanamine
CID 175951932
[5-(2-ethylhexyl)-4-hexylbenzotriazol-1-yl]methanamine
CID 175078260
N-(benzotriazol-1-ylmethyl)-2-ethyl-N-(1H-1,2,4-triazol-5-ylmethyl)hexan-1-amine
CID 66685713
2-heptan-3-yl-1,4-dimethylbenzimidazole
CID 22734816
1,1,2,2-tetrakis(2-ethylhexyl)hydrazine
CID 123650144
2-[2-hydroxyethyl-[(4-methylbenzotriazol-1-yl)methyl]amino]ethanol;2-[2-hydroxyethyl-[(5-methylbenzotriazol-1-yl)methyl]amino]ethanol
CID 162028303
7-(benzotriazol-1-ylmethyl)-5,9-diethyltridecan-7-amine
CID 57277872
N,N-bis(2-methylpropyl)octan-3-amine
CID 130409635

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2S)-2-ethylhexyl]-N-[(4-methylbenzotriazol-1-yl)methyl]octan-3-amine?
The IUPAC name of (3R)-N-[(2S)-2-ethylhexyl]-N-[(4-methylbenzotriazol-1-yl)methyl]octan-3-amine (CID 100913241) is (3R)-N-[(2S)-2-ethylhexyl]-N-[(4-methylbenzotriazol-1-yl)methyl]octan-3-amine.
What is the SMILES notation for (3R)-N-[(2S)-2-ethylhexyl]-N-[(4-methylbenzotriazol-1-yl)methyl]octan-3-amine?
The canonical SMILES for (3R)-N-[(2S)-2-ethylhexyl]-N-[(4-methylbenzotriazol-1-yl)methyl]octan-3-amine is CCCCC[C@@H](CC)N(C[C@@H](CC)CCCC)Cn1nnc2c(C)cccc21.
What is the InChIKey of (3R)-N-[(2S)-2-ethylhexyl]-N-[(4-methylbenzotriazol-1-yl)methyl]octan-3-amine?
The InChIKey is LJBPXRPIIKMWOG-FCHUYYIVSA-N. The full InChI is InChI=1S/C24H42N4/c1-6-10-12-16-22(9-4)27(18-21(8-3)15-11-7-2)19-28-23-17-13-14-20(5)24(23)25-26-28/h13-14,17,21-22H,6-12,15-16,18-19H2,1-5H3/t21-,22+/m0/s1.
What are the key properties of (3R)-N-[(2S)-2-ethylhexyl]-N-[(4-methylbenzotriazol-1-yl)methyl]octan-3-amine?
(3R)-N-[(2S)-2-ethylhexyl]-N-[(4-methylbenzotriazol-1-yl)methyl]octan-3-amine has a molecular weight of 386.63 g/mol, XLogP of 6.57, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(2S)-2-ethylhexyl]-N-[(4-methylbenzotriazol-1-yl)methyl]octan-3-amine is sourced from PubChem (CID 100913241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).