dimethyl 2-(benzylamino)hexanedioate

C15H21NO4 — CID 46910884

IUPACdimethyl 2-(benzylamino)hexanedioate
SMILESCOC(=O)CCCC(NCc1ccccc1)C(=O)OC
InChIInChI=1S/C15H21NO4/c1-19-14(17)10-6-9-13(15(18)20-2)16-11-12-7-4-3-5-8-12/h3-5,7-8,13,16H,6,9-11H2,1-2H3
InChIKeyUYBSPAVCWHCULU-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.66
Rot. Bonds8

About dimethyl 2-(benzylamino)hexanedioate

dimethyl 2-(benzylamino)hexanedioate (PubChem CID 46910884) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is dimethyl 2-(benzylamino)hexanedioate.

Molecular Properties

Compound Namedimethyl 2-(benzylamino)hexanedioate
PubChem CID46910884
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Namedimethyl 2-(benzylamino)hexanedioate
SMILESCOC(=O)CCCC(NCc1ccccc1)C(=O)OC
InChIInChI=1S/C15H21NO4/c1-19-14(17)10-6-9-13(15(18)20-2)16-11-12-7-4-3-5-8-12/h3-5,7-8,13,16H,6,9-11H2,1-2H3
InChIKeyUYBSPAVCWHCULU-UHFFFAOYSA-N
XLogP1.66
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2R)-2-(benzylamino)-3-sulfanylpropanoate
CID 21155893
1-O-butyl 6-O-iodo 2-(benzylamino)hexanedioate
CID 118508322
methyl (2R)-2-(benzylamino)-4-methylsulfanylbutanoate;hydrochloride
CID 56777111
dimethyl 2-(benzylamino)propanedioate
CID 562185
methyl 9-(benzylamino)undec-10-enoate
CID 134838950
methyl 3-(benzylamino)butanoate
CID 13416927
methyl 5,5-diphenylpentanoate
CID 10923549
dimethyl 2-(phenoxymethylamino)pentanedioate
CID 70841447
methyl 2-(2-phenylethylamino)hexanoate
CID 103868302
(2R)-2-(benzylamino)hexanoic acid
CID 129366307
methyl 3-(benzylamino)-4-methylpentanoate
CID 11333802
methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylphenyl)methylamino]hexanoate
CID 134231665

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(benzylamino)hexanedioate?
The IUPAC name of dimethyl 2-(benzylamino)hexanedioate (CID 46910884) is dimethyl 2-(benzylamino)hexanedioate.
What is the SMILES notation for dimethyl 2-(benzylamino)hexanedioate?
The canonical SMILES for dimethyl 2-(benzylamino)hexanedioate is COC(=O)CCCC(NCc1ccccc1)C(=O)OC.
What is the InChIKey of dimethyl 2-(benzylamino)hexanedioate?
The InChIKey is UYBSPAVCWHCULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-19-14(17)10-6-9-13(15(18)20-2)16-11-12-7-4-3-5-8-12/h3-5,7-8,13,16H,6,9-11H2,1-2H3.
What are the key properties of dimethyl 2-(benzylamino)hexanedioate?
dimethyl 2-(benzylamino)hexanedioate has a molecular weight of 279.34 g/mol, XLogP of 1.66, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(benzylamino)hexanedioate is sourced from PubChem (CID 46910884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).