benzyl 4-[1-amino-4-(dimethylamino)butyl]benzoate

C20H26N2O2 — CID 69028657

IUPACbenzyl 4-[1-amino-4-(dimethylamino)butyl]benzoate
SMILESCN(C)CCCC(N)c1ccc(C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C20H26N2O2/c1-22(2)14-6-9-19(21)17-10-12-18(13-11-17)20(23)24-15-16-7-4-3-5-8-16/h3-5,7-8,10-13,19H,6,9,14-15,21H2,1-2H3
InChIKeyLFHNLDFTJVGFHM-UHFFFAOYSA-N
MW326.44 g/mol
LogP3.39
Rot. Bonds8

About benzyl 4-[1-amino-4-(dimethylamino)butyl]benzoate

benzyl 4-[1-amino-4-(dimethylamino)butyl]benzoate (PubChem CID 69028657) has the molecular formula C20H26N2O2 and a molecular weight of 326.44 g/mol. Its IUPAC name is benzyl 4-[1-amino-4-(dimethylamino)butyl]benzoate.

Molecular Properties

Compound Namebenzyl 4-[1-amino-4-(dimethylamino)butyl]benzoate
PubChem CID69028657
Molecular FormulaC20H26N2O2
Molecular Weight326.44 g/mol
Exact Mass326.20
IUPAC Namebenzyl 4-[1-amino-4-(dimethylamino)butyl]benzoate
SMILESCN(C)CCCC(N)c1ccc(C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C20H26N2O2/c1-22(2)14-6-9-19(21)17-10-12-18(13-11-17)20(23)24-15-16-7-4-3-5-8-16/h3-5,7-8,10-13,19H,6,9,14-15,21H2,1-2H3
InChIKeyLFHNLDFTJVGFHM-UHFFFAOYSA-N
XLogP3.39
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl benzoate
CID 2345
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CID 590101
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
benzyl 4-[3-[methyl(propan-2-yl)amino]propoxy]benzoate
CID 67577954
benzyl 4-[(1S,2R)-2-amino-1-hydroxy-3-phenylpropyl]benzoate
CID 101113286
benzyl 4-[di(propan-2-yl)carbamoyl]benzoate
CID 870695
benzyl 5-(dimethylamino)pentanoate
CID 66632292
benzyl 4-propan-2-yloxybenzoate
CID 70079883
benzyl acetate;benzyl benzoate
CID 158805672
benzyl 4-bromobenzoate
CID 603177
4-amino-N-[4-(dimethylamino)butyl]-4-phenylbutanamide
CID 63323737
benzyl 4-dimethylboranylbenzoate
CID 58436969

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[1-amino-4-(dimethylamino)butyl]benzoate?
The IUPAC name of benzyl 4-[1-amino-4-(dimethylamino)butyl]benzoate (CID 69028657) is benzyl 4-[1-amino-4-(dimethylamino)butyl]benzoate.
What is the SMILES notation for benzyl 4-[1-amino-4-(dimethylamino)butyl]benzoate?
The canonical SMILES for benzyl 4-[1-amino-4-(dimethylamino)butyl]benzoate is CN(C)CCCC(N)c1ccc(C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 4-[1-amino-4-(dimethylamino)butyl]benzoate?
The InChIKey is LFHNLDFTJVGFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2/c1-22(2)14-6-9-19(21)17-10-12-18(13-11-17)20(23)24-15-16-7-4-3-5-8-16/h3-5,7-8,10-13,19H,6,9,14-15,21H2,1-2H3.
What are the key properties of benzyl 4-[1-amino-4-(dimethylamino)butyl]benzoate?
benzyl 4-[1-amino-4-(dimethylamino)butyl]benzoate has a molecular weight of 326.44 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[1-amino-4-(dimethylamino)butyl]benzoate is sourced from PubChem (CID 69028657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).