[2-(hexylamino)-2-methylpropyl] 4-aminobenzoate;hydrochloride

C17H29ClN2O2 — CID 138401565

IUPAC[2-(hexylamino)-2-methylpropyl] 4-aminobenzoate;hydrochloride
SMILESCCCCCCNC(C)(C)COC(=O)c1ccc(N)cc1.Cl
InChIInChI=1S/C17H28N2O2.ClH/c1-4-5-6-7-12-19-17(2,3)13-21-16(20)14-8-10-15(18)11-9-14;/h8-11,19H,4-7,12-13,18H2,1-3H3;1H
InChIKeyWTAZMXLIIHXMRV-UHFFFAOYSA-N
MW328.88 g/mol
LogP3.80
Rot. Bonds9

About [2-(hexylamino)-2-methylpropyl] 4-aminobenzoate;hydrochloride

[2-(hexylamino)-2-methylpropyl] 4-aminobenzoate;hydrochloride (PubChem CID 138401565) has the molecular formula C17H29ClN2O2 and a molecular weight of 328.88 g/mol. Its IUPAC name is [2-(hexylamino)-2-methylpropyl] 4-aminobenzoate;hydrochloride.

Molecular Properties

Compound Name[2-(hexylamino)-2-methylpropyl] 4-aminobenzoate;hydrochloride
PubChem CID138401565
Molecular FormulaC17H29ClN2O2
Molecular Weight328.88 g/mol
Exact Mass328.19
IUPAC Name[2-(hexylamino)-2-methylpropyl] 4-aminobenzoate;hydrochloride
SMILESCCCCCCNC(C)(C)COC(=O)c1ccc(N)cc1.Cl
InChIInChI=1S/C17H28N2O2.ClH/c1-4-5-6-7-12-19-17(2,3)13-21-16(20)14-8-10-15(18)11-9-14;/h8-11,19H,4-7,12-13,18H2,1-3H3;1H
InChIKeyWTAZMXLIIHXMRV-UHFFFAOYSA-N
XLogP3.80
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.88
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-methyl-2-(2-methylpropylamino)propyl] 4-aminobenzoate;hydrochloride
CID 138401564
bis([2,2-dimethyl-3-(pentylamino)propyl] 4-aminobenzoate);sulfuric acid
CID 24843514
tetradecyl 4-aminobenzoate
CID 66970570
[2-(hexan-3-ylamino)-2-methylpropyl] 4-aminobenzoate;hydrochloride
CID 138401563
azane;butyl 4-aminobenzoate
CID 175088613
(2-methyl-2-octyldodecyl) 4-ethylbenzoate
CID 138503945
3-(octan-2-ylamino)propyl 4-aminobenzoate
CID 24843549
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
butane;ethyl 4-aminobenzoate
CID 67389405
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
(2-hexyl-2-methyldecyl) benzoate
CID 138503847
1-O-tridecyl 4-O-(2,2,2-trifluoroethyl) benzene-1,4-dicarboxylate
CID 91738574

Frequently Asked Questions

What is the IUPAC name of [2-(hexylamino)-2-methylpropyl] 4-aminobenzoate;hydrochloride?
The IUPAC name of [2-(hexylamino)-2-methylpropyl] 4-aminobenzoate;hydrochloride (CID 138401565) is [2-(hexylamino)-2-methylpropyl] 4-aminobenzoate;hydrochloride.
What is the SMILES notation for [2-(hexylamino)-2-methylpropyl] 4-aminobenzoate;hydrochloride?
The canonical SMILES for [2-(hexylamino)-2-methylpropyl] 4-aminobenzoate;hydrochloride is CCCCCCNC(C)(C)COC(=O)c1ccc(N)cc1.Cl.
What is the InChIKey of [2-(hexylamino)-2-methylpropyl] 4-aminobenzoate;hydrochloride?
The InChIKey is WTAZMXLIIHXMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2.ClH/c1-4-5-6-7-12-19-17(2,3)13-21-16(20)14-8-10-15(18)11-9-14;/h8-11,19H,4-7,12-13,18H2,1-3H3;1H.
What are the key properties of [2-(hexylamino)-2-methylpropyl] 4-aminobenzoate;hydrochloride?
[2-(hexylamino)-2-methylpropyl] 4-aminobenzoate;hydrochloride has a molecular weight of 328.88 g/mol, XLogP of 3.80, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hexylamino)-2-methylpropyl] 4-aminobenzoate;hydrochloride is sourced from PubChem (CID 138401565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).