dimethyl 4-[(benzylamino)methyl]-2,2-dimethylpentanedioate

C17H25NO4 — CID 59469278

IUPACdimethyl 4-[(benzylamino)methyl]-2,2-dimethylpentanedioate
SMILESCOC(=O)C(CNCc1ccccc1)CC(C)(C)C(=O)OC
InChIInChI=1S/C17H25NO4/c1-17(2,16(20)22-4)10-14(15(19)21-3)12-18-11-13-8-6-5-7-9-13/h5-9,14,18H,10-12H2,1-4H3
InChIKeyGVQITYALQMLFHQ-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.15
Rot. Bonds8

About dimethyl 4-[(benzylamino)methyl]-2,2-dimethylpentanedioate

dimethyl 4-[(benzylamino)methyl]-2,2-dimethylpentanedioate (PubChem CID 59469278) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is dimethyl 4-[(benzylamino)methyl]-2,2-dimethylpentanedioate.

Molecular Properties

Compound Namedimethyl 4-[(benzylamino)methyl]-2,2-dimethylpentanedioate
PubChem CID59469278
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Namedimethyl 4-[(benzylamino)methyl]-2,2-dimethylpentanedioate
SMILESCOC(=O)C(CNCc1ccccc1)CC(C)(C)C(=O)OC
InChIInChI=1S/C17H25NO4/c1-17(2,16(20)22-4)10-14(15(19)21-3)12-18-11-13-8-6-5-7-9-13/h5-9,14,18H,10-12H2,1-4H3
InChIKeyGVQITYALQMLFHQ-UHFFFAOYSA-N
XLogP2.15
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

dimethyl 4-[[2-[2-[(5-methoxy-2-methoxycarbonyl-4,4-dimethyl-5-oxopentyl)amino]ethylamino]ethylamino]methyl]-2,2-dimethylpentanedioate
CID 24994478
dimethyl 4-[(2-hydroxyethylamino)methyl]-2,2-dimethylpentanedioate
CID 59469287
methyl (2S)-3-(benzylamino)-2-methylpropanoate
CID 7020995
methyl 2-[(benzylamino)methyl]-3-(N-benzylanilino)propanoate
CID 67135892
methyl 2-[(benzylamino)methyl]-3-thiophen-2-ylpropanoate
CID 102459242
methyl 2-[(benzylamino)methyl]-3-(furan-2-yl)propanoate
CID 102459243
2-[(benzylamino)methyl]butanamide
CID 71433052
3-(benzylamino)-1-methoxy-1-oxopropane-2-sulfonic acid
CID 21395618
methyl (2S,3S)-2-[(benzylamino)methyl]-3-hydroxy-3-phenylpropanoate
CID 10086111
dimethyl 4-benzyl-2,2-dimethoxypentanedioate
CID 15097817
azane;carbamic acid;methyl 2,2-dimethyl-3-phenylpropanoate
CID 174615049
methyl 2-(benzylamino)-2-methylpropanoate
CID 12707382

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-[(benzylamino)methyl]-2,2-dimethylpentanedioate?
The IUPAC name of dimethyl 4-[(benzylamino)methyl]-2,2-dimethylpentanedioate (CID 59469278) is dimethyl 4-[(benzylamino)methyl]-2,2-dimethylpentanedioate.
What is the SMILES notation for dimethyl 4-[(benzylamino)methyl]-2,2-dimethylpentanedioate?
The canonical SMILES for dimethyl 4-[(benzylamino)methyl]-2,2-dimethylpentanedioate is COC(=O)C(CNCc1ccccc1)CC(C)(C)C(=O)OC.
What is the InChIKey of dimethyl 4-[(benzylamino)methyl]-2,2-dimethylpentanedioate?
The InChIKey is GVQITYALQMLFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-17(2,16(20)22-4)10-14(15(19)21-3)12-18-11-13-8-6-5-7-9-13/h5-9,14,18H,10-12H2,1-4H3.
What are the key properties of dimethyl 4-[(benzylamino)methyl]-2,2-dimethylpentanedioate?
dimethyl 4-[(benzylamino)methyl]-2,2-dimethylpentanedioate has a molecular weight of 307.39 g/mol, XLogP of 2.15, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-[(benzylamino)methyl]-2,2-dimethylpentanedioate is sourced from PubChem (CID 59469278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).