4-[bis(2-methylpropyl)amino]butyl 4-hydroxybenzoate

C19H31NO3 — CID 139714320

IUPAC4-[bis(2-methylpropyl)amino]butyl 4-hydroxybenzoate
SMILESCC(C)CN(CCCCOC(=O)c1ccc(O)cc1)CC(C)C
InChIInChI=1S/C19H31NO3/c1-15(2)13-20(14-16(3)4)11-5-6-12-23-19(22)17-7-9-18(21)10-8-17/h7-10,15-16,21H,5-6,11-14H2,1-4H3
InChIKeyQQJNJUNBUFYGAG-UHFFFAOYSA-N
MW321.46 g/mol
LogP3.94
Rot. Bonds10

About 4-[bis(2-methylpropyl)amino]butyl 4-hydroxybenzoate

4-[bis(2-methylpropyl)amino]butyl 4-hydroxybenzoate (PubChem CID 139714320) has the molecular formula C19H31NO3 and a molecular weight of 321.46 g/mol. Its IUPAC name is 4-[bis(2-methylpropyl)amino]butyl 4-hydroxybenzoate.

Molecular Properties

Compound Name4-[bis(2-methylpropyl)amino]butyl 4-hydroxybenzoate
PubChem CID139714320
Molecular FormulaC19H31NO3
Molecular Weight321.46 g/mol
Exact Mass321.23
IUPAC Name4-[bis(2-methylpropyl)amino]butyl 4-hydroxybenzoate
SMILESCC(C)CN(CCCCOC(=O)c1ccc(O)cc1)CC(C)C
InChIInChI=1S/C19H31NO3/c1-15(2)13-20(14-16(3)4)11-5-6-12-23-19(22)17-7-9-18(21)10-8-17/h7-10,15-16,21H,5-6,11-14H2,1-4H3
InChIKeyQQJNJUNBUFYGAG-UHFFFAOYSA-N
XLogP3.94
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.46
LogP ≤ 53.94
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

5-(diheptylamino)pentyl 4-hydroxybenzoate
CID 139714343
5-(dioctylamino)pentyl 4-hydroxybenzoate
CID 139714334
6-(4-hydroxybenzoyl)oxyhexyl 4-hydroxybenzoate
CID 19881496
10-(4-hydroxybenzoyl)oxydecyl 4-hydroxybenzoate
CID 3896266
3,7-dimethyloctyl 4-hydroxybenzoate
CID 139634402
pentadecyl 4-hydroxybenzoate;tetradecyl 4-hydroxybenzoate
CID 161210354
butyl 4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylate
CID 117065204
2-[bis(2-hydroxyethyl)amino]ethanol;butyl 4-hydroxybenzoate
CID 158298173
butane;docosyl 4-hydroxybenzoate
CID 175271638
2-[bis(2-methylpropyl)amino]-1-(4-hydroxyphenyl)ethanone
CID 60678370
bis[3-(dihexylamino)propyl] benzene-1,4-dicarboxylate
CID 139956404
4-O-(4-methylpentyl) 1-O-pentyl benzene-1,4-dicarboxylate
CID 91698511

Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-methylpropyl)amino]butyl 4-hydroxybenzoate?
The IUPAC name of 4-[bis(2-methylpropyl)amino]butyl 4-hydroxybenzoate (CID 139714320) is 4-[bis(2-methylpropyl)amino]butyl 4-hydroxybenzoate.
What is the SMILES notation for 4-[bis(2-methylpropyl)amino]butyl 4-hydroxybenzoate?
The canonical SMILES for 4-[bis(2-methylpropyl)amino]butyl 4-hydroxybenzoate is CC(C)CN(CCCCOC(=O)c1ccc(O)cc1)CC(C)C.
What is the InChIKey of 4-[bis(2-methylpropyl)amino]butyl 4-hydroxybenzoate?
The InChIKey is QQJNJUNBUFYGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO3/c1-15(2)13-20(14-16(3)4)11-5-6-12-23-19(22)17-7-9-18(21)10-8-17/h7-10,15-16,21H,5-6,11-14H2,1-4H3.
What are the key properties of 4-[bis(2-methylpropyl)amino]butyl 4-hydroxybenzoate?
4-[bis(2-methylpropyl)amino]butyl 4-hydroxybenzoate has a molecular weight of 321.46 g/mol, XLogP of 3.94, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2-methylpropyl)amino]butyl 4-hydroxybenzoate is sourced from PubChem (CID 139714320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).