1-(dimethylamino)propan-2-yl 4-butoxybenzoate;hydron;chloride

C16H26ClNO3 — CID 3243519

IUPAC1-(dimethylamino)propan-2-yl 4-butoxybenzoate;hydron;chloride
SMILESCCCCOc1ccc(C(=O)OC(C)CN(C)C)cc1.[Cl-].[H+]
InChIInChI=1S/C16H25NO3.ClH/c1-5-6-11-19-15-9-7-14(8-10-15)16(18)20-13(2)12-17(3)4;/h7-10,13H,5-6,11-12H2,1-4H3;1H
InChIKeyQLBDLLNDZOATJD-UHFFFAOYSA-N
MW315.84 g/mol
LogP0.09
Rot. Bonds8

About 1-(dimethylamino)propan-2-yl 4-butoxybenzoate;hydron;chloride

1-(dimethylamino)propan-2-yl 4-butoxybenzoate;hydron;chloride (PubChem CID 3243519) has the molecular formula C16H26ClNO3 and a molecular weight of 315.84 g/mol. Its IUPAC name is 1-(dimethylamino)propan-2-yl 4-butoxybenzoate;hydron;chloride.

Molecular Properties

Compound Name1-(dimethylamino)propan-2-yl 4-butoxybenzoate;hydron;chloride
PubChem CID3243519
Molecular FormulaC16H26ClNO3
Molecular Weight315.84 g/mol
Exact Mass315.16
IUPAC Name1-(dimethylamino)propan-2-yl 4-butoxybenzoate;hydron;chloride
SMILESCCCCOc1ccc(C(=O)OC(C)CN(C)C)cc1.[Cl-].[H+]
InChIInChI=1S/C16H25NO3.ClH/c1-5-6-11-19-15-9-7-14(8-10-15)16(18)20-13(2)12-17(3)4;/h7-10,13H,5-6,11-12H2,1-4H3;1H
InChIKeyQLBDLLNDZOATJD-UHFFFAOYSA-N
XLogP0.09
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.84
LogP ≤ 50.09
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

butan-2-yl 4-pentoxybenzoate
CID 82186273
butan-2-yl 4-hexoxybenzoate
CID 82186259
bis[2-(4-hexoxybenzoyl)oxypropyl] benzene-1,4-dicarboxylate
CID 101497690
[(2S)-1-amino-1-oxopropan-2-yl] 4-butoxybenzoate
CID 2585400
octan-2-yl 4-(4-octoxyphenyl)benzoate
CID 14548828
[4-(4-pentan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-dodecoxybenzoate
CID 102398510
1-methoxypropan-2-yl 4-(4-hexoxyphenyl)benzoate
CID 19742305
[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 100920133
[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-undecoxybenzoate
CID 100920136
[4-[4-[(2S)-1-[(2S)-2-[4-[4-(4-octoxybenzoyl)oxybenzoyl]oxybenzoyl]oxypropoxy]propan-2-yl]oxycarbonylphenoxy]carbonylphenyl] 4-octoxybenzoate
CID 101210044
N-(2-aminopropyl)-4-butoxy-N-methylbenzamide
CID 63753762
1-(dimethylamino)propan-2-yl 4-acetamidobenzoate
CID 13475783

Frequently Asked Questions

What is the IUPAC name of 1-(dimethylamino)propan-2-yl 4-butoxybenzoate;hydron;chloride?
The IUPAC name of 1-(dimethylamino)propan-2-yl 4-butoxybenzoate;hydron;chloride (CID 3243519) is 1-(dimethylamino)propan-2-yl 4-butoxybenzoate;hydron;chloride.
What is the SMILES notation for 1-(dimethylamino)propan-2-yl 4-butoxybenzoate;hydron;chloride?
The canonical SMILES for 1-(dimethylamino)propan-2-yl 4-butoxybenzoate;hydron;chloride is CCCCOc1ccc(C(=O)OC(C)CN(C)C)cc1.[Cl-].[H+].
What is the InChIKey of 1-(dimethylamino)propan-2-yl 4-butoxybenzoate;hydron;chloride?
The InChIKey is QLBDLLNDZOATJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3.ClH/c1-5-6-11-19-15-9-7-14(8-10-15)16(18)20-13(2)12-17(3)4;/h7-10,13H,5-6,11-12H2,1-4H3;1H.
What are the key properties of 1-(dimethylamino)propan-2-yl 4-butoxybenzoate;hydron;chloride?
1-(dimethylamino)propan-2-yl 4-butoxybenzoate;hydron;chloride has a molecular weight of 315.84 g/mol, XLogP of 0.09, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)propan-2-yl 4-butoxybenzoate;hydron;chloride is sourced from PubChem (CID 3243519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).