[1-(heptan-2-ylamino)-2-methylpropan-2-yl] 4-aminobenzoate;hydrochloride

C18H31ClN2O2 — CID 131700933

IUPAC[1-(heptan-2-ylamino)-2-methylpropan-2-yl] 4-aminobenzoate;hydrochloride
SMILESCCCCCC(C)NCC(C)(C)OC(=O)c1ccc(N)cc1.Cl
InChIInChI=1S/C18H30N2O2.ClH/c1-5-6-7-8-14(2)20-13-18(3,4)22-17(21)15-9-11-16(19)12-10-15;/h9-12,14,20H,5-8,13,19H2,1-4H3;1H
InChIKeyPMXMTOSSHSIEDI-UHFFFAOYSA-N
MW342.91 g/mol
LogP4.18
Rot. Bonds9

About [1-(heptan-2-ylamino)-2-methylpropan-2-yl] 4-aminobenzoate;hydrochloride

[1-(heptan-2-ylamino)-2-methylpropan-2-yl] 4-aminobenzoate;hydrochloride (PubChem CID 131700933) has the molecular formula C18H31ClN2O2 and a molecular weight of 342.91 g/mol. Its IUPAC name is [1-(heptan-2-ylamino)-2-methylpropan-2-yl] 4-aminobenzoate;hydrochloride.

Molecular Properties

Compound Name[1-(heptan-2-ylamino)-2-methylpropan-2-yl] 4-aminobenzoate;hydrochloride
PubChem CID131700933
Molecular FormulaC18H31ClN2O2
Molecular Weight342.91 g/mol
Exact Mass342.21
IUPAC Name[1-(heptan-2-ylamino)-2-methylpropan-2-yl] 4-aminobenzoate;hydrochloride
SMILESCCCCCC(C)NCC(C)(C)OC(=O)c1ccc(N)cc1.Cl
InChIInChI=1S/C18H30N2O2.ClH/c1-5-6-7-8-14(2)20-13-18(3,4)22-17(21)15-9-11-16(19)12-10-15;/h9-12,14,20H,5-8,13,19H2,1-4H3;1H
InChIKeyPMXMTOSSHSIEDI-UHFFFAOYSA-N
XLogP4.18
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.91
LogP ≤ 54.18
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

3-(octan-2-ylamino)propyl 4-aminobenzoate
CID 24843549
1,3-bis(4-aminophenyl)-2-pentylpropane-1,3-dione
CID 172726729
methyl 3-(heptan-2-ylamino)-2,2-dimethylpropanoate
CID 79623539
4-[(heptan-2-ylamino)methyl]aniline
CID 61465619
[2-(hexylamino)-2-methylpropyl] 4-aminobenzoate;hydrochloride
CID 138401565
4-aminobenzoic acid;(2R)-octan-2-ol
CID 71443340
N-(2-methoxy-2-methylpropyl)nonan-2-amine
CID 104759526
2-(octan-2-ylamino)ethyl 4-(diethylamino)benzoate;hydrate;hydrochloride
CID 24838005
(E)-3-(4-aminophenyl)-N-heptan-2-ylprop-2-enamide
CID 115342931
tetradecyl 4-aminobenzoate
CID 66970570
[2-(hexan-3-ylamino)-2-methylpropyl] 4-aminobenzoate;hydrochloride
CID 138401563
2,2-dimethyl-3-(octan-2-ylamino)propanoic acid
CID 79623645

Frequently Asked Questions

What is the IUPAC name of [1-(heptan-2-ylamino)-2-methylpropan-2-yl] 4-aminobenzoate;hydrochloride?
The IUPAC name of [1-(heptan-2-ylamino)-2-methylpropan-2-yl] 4-aminobenzoate;hydrochloride (CID 131700933) is [1-(heptan-2-ylamino)-2-methylpropan-2-yl] 4-aminobenzoate;hydrochloride.
What is the SMILES notation for [1-(heptan-2-ylamino)-2-methylpropan-2-yl] 4-aminobenzoate;hydrochloride?
The canonical SMILES for [1-(heptan-2-ylamino)-2-methylpropan-2-yl] 4-aminobenzoate;hydrochloride is CCCCCC(C)NCC(C)(C)OC(=O)c1ccc(N)cc1.Cl.
What is the InChIKey of [1-(heptan-2-ylamino)-2-methylpropan-2-yl] 4-aminobenzoate;hydrochloride?
The InChIKey is PMXMTOSSHSIEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O2.ClH/c1-5-6-7-8-14(2)20-13-18(3,4)22-17(21)15-9-11-16(19)12-10-15;/h9-12,14,20H,5-8,13,19H2,1-4H3;1H.
What are the key properties of [1-(heptan-2-ylamino)-2-methylpropan-2-yl] 4-aminobenzoate;hydrochloride?
[1-(heptan-2-ylamino)-2-methylpropan-2-yl] 4-aminobenzoate;hydrochloride has a molecular weight of 342.91 g/mol, XLogP of 4.18, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(heptan-2-ylamino)-2-methylpropan-2-yl] 4-aminobenzoate;hydrochloride is sourced from PubChem (CID 131700933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).