[2-(hexan-3-ylamino)-2-methylpropyl] 4-aminobenzoate;hydrochloride

C17H29ClN2O2 — CID 138401563

IUPAC[2-(hexan-3-ylamino)-2-methylpropyl] 4-aminobenzoate;hydrochloride
SMILESCCCC(CC)NC(C)(C)COC(=O)c1ccc(N)cc1.Cl
InChIInChI=1S/C17H28N2O2.ClH/c1-5-7-15(6-2)19-17(3,4)12-21-16(20)13-8-10-14(18)11-9-13;/h8-11,15,19H,5-7,12,18H2,1-4H3;1H
InChIKeyUOFGKHAFSSPTOW-UHFFFAOYSA-N
MW328.88 g/mol
LogP3.79
Rot. Bonds8

About [2-(hexan-3-ylamino)-2-methylpropyl] 4-aminobenzoate;hydrochloride

[2-(hexan-3-ylamino)-2-methylpropyl] 4-aminobenzoate;hydrochloride (PubChem CID 138401563) has the molecular formula C17H29ClN2O2 and a molecular weight of 328.88 g/mol. Its IUPAC name is [2-(hexan-3-ylamino)-2-methylpropyl] 4-aminobenzoate;hydrochloride.

Molecular Properties

Compound Name[2-(hexan-3-ylamino)-2-methylpropyl] 4-aminobenzoate;hydrochloride
PubChem CID138401563
Molecular FormulaC17H29ClN2O2
Molecular Weight328.88 g/mol
Exact Mass328.19
IUPAC Name[2-(hexan-3-ylamino)-2-methylpropyl] 4-aminobenzoate;hydrochloride
SMILESCCCC(CC)NC(C)(C)COC(=O)c1ccc(N)cc1.Cl
InChIInChI=1S/C17H28N2O2.ClH/c1-5-7-15(6-2)19-17(3,4)12-21-16(20)13-8-10-14(18)11-9-13;/h8-11,15,19H,5-7,12,18H2,1-4H3;1H
InChIKeyUOFGKHAFSSPTOW-UHFFFAOYSA-N
XLogP3.79
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.88
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-methyl-2-(2-methylpropylamino)propyl] 4-aminobenzoate;hydrochloride
CID 138401564
[2-(hexylamino)-2-methylpropyl] 4-aminobenzoate;hydrochloride
CID 138401565
4-amino-N-hexan-3-ylbenzamide
CID 62094734
3-hydroxypentyl 4-aminobenzoate
CID 142742949
2-(4-aminophenyl)-N-hexan-3-yl-2-methylpropanamide
CID 80556865
butane;ethyl 4-aminobenzoate
CID 67389405
ethyl 4-aminobenzoate
CID 2337
[1-(heptan-2-ylamino)-2-methylpropan-2-yl] 4-aminobenzoate;hydrochloride
CID 131700933
bis([2,2-dimethyl-3-(pentylamino)propyl] 4-aminobenzoate);sulfuric acid
CID 24843514
methoxymethyl 4-aminobenzoate
CID 65364414
bis(4-aminobenzoic acid);butane-1,1-diol
CID 66968350
azane;butyl 4-aminobenzoate
CID 175088613

Frequently Asked Questions

What is the IUPAC name of [2-(hexan-3-ylamino)-2-methylpropyl] 4-aminobenzoate;hydrochloride?
The IUPAC name of [2-(hexan-3-ylamino)-2-methylpropyl] 4-aminobenzoate;hydrochloride (CID 138401563) is [2-(hexan-3-ylamino)-2-methylpropyl] 4-aminobenzoate;hydrochloride.
What is the SMILES notation for [2-(hexan-3-ylamino)-2-methylpropyl] 4-aminobenzoate;hydrochloride?
The canonical SMILES for [2-(hexan-3-ylamino)-2-methylpropyl] 4-aminobenzoate;hydrochloride is CCCC(CC)NC(C)(C)COC(=O)c1ccc(N)cc1.Cl.
What is the InChIKey of [2-(hexan-3-ylamino)-2-methylpropyl] 4-aminobenzoate;hydrochloride?
The InChIKey is UOFGKHAFSSPTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2.ClH/c1-5-7-15(6-2)19-17(3,4)12-21-16(20)13-8-10-14(18)11-9-13;/h8-11,15,19H,5-7,12,18H2,1-4H3;1H.
What are the key properties of [2-(hexan-3-ylamino)-2-methylpropyl] 4-aminobenzoate;hydrochloride?
[2-(hexan-3-ylamino)-2-methylpropyl] 4-aminobenzoate;hydrochloride has a molecular weight of 328.88 g/mol, XLogP of 3.79, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hexan-3-ylamino)-2-methylpropyl] 4-aminobenzoate;hydrochloride is sourced from PubChem (CID 138401563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).