N-benzylethanamine;diethyl 2-methylpropanedioate

C17H27NO4 — CID 142885461

IUPACN-benzylethanamine;diethyl 2-methylpropanedioate
SMILESCCNCc1ccccc1.CCOC(=O)C(C)C(=O)OCC
InChIInChI=1S/C9H13N.C8H14O4/c1-2-10-8-9-6-4-3-5-7-9;1-4-11-7(9)6(3)8(10)12-5-2/h3-7,10H,2,8H2,1H3;6H,4-5H2,1-3H3
InChIKeyAKEGQMSJLXYYNT-UHFFFAOYSA-N
MW309.41 g/mol
LogP2.54
Rot. Bonds7

About N-benzylethanamine;diethyl 2-methylpropanedioate

N-benzylethanamine;diethyl 2-methylpropanedioate (PubChem CID 142885461) has the molecular formula C17H27NO4 and a molecular weight of 309.41 g/mol. Its IUPAC name is N-benzylethanamine;diethyl 2-methylpropanedioate.

Molecular Properties

Compound NameN-benzylethanamine;diethyl 2-methylpropanedioate
PubChem CID142885461
Molecular FormulaC17H27NO4
Molecular Weight309.41 g/mol
Exact Mass309.19
IUPAC NameN-benzylethanamine;diethyl 2-methylpropanedioate
SMILESCCNCc1ccccc1.CCOC(=O)C(C)C(=O)OCC
InChIInChI=1S/C9H13N.C8H14O4/c1-2-10-8-9-6-4-3-5-7-9;1-4-11-7(9)6(3)8(10)12-5-2/h3-7,10H,2,8H2,1H3;6H,4-5H2,1-3H3
InChIKeyAKEGQMSJLXYYNT-UHFFFAOYSA-N
XLogP2.54
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(benzylamino)-3-methylbutanoate
CID 174566345
benzene-1,2-diol;diethyl 2-methylpropanedioate
CID 174542693
N-benzylethanamine;tris(yttrium)
CID 158198357
ethyl (2S)-3-(benzylamino)-2-methylsulfanylpropanoate
CID 125496564
ethyl 2-(benzylamino)acetate;oxalic acid
CID 17052843
ethyl (2R,3R)-3-(benzylamino)-2-methyl-3-phenylpropanoate
CID 100975099
ethyl 2-(ethylaminomethyl)-4-phenylbutanoate
CID 13191431
N-benzylethanamine;trimethylsilane
CID 173401135
benzene;ethyl N-benzylcarbamate
CID 67715166
methyl (2S)-3-(benzylamino)-2-methylpropanoate
CID 7020995
diethyl (2S)-2-(benzylamino)butanedioate
CID 124630136
N-[[4-(2-phenylethyl)phenyl]methyl]ethanamine
CID 70892466

Frequently Asked Questions

What is the IUPAC name of N-benzylethanamine;diethyl 2-methylpropanedioate?
The IUPAC name of N-benzylethanamine;diethyl 2-methylpropanedioate (CID 142885461) is N-benzylethanamine;diethyl 2-methylpropanedioate.
What is the SMILES notation for N-benzylethanamine;diethyl 2-methylpropanedioate?
The canonical SMILES for N-benzylethanamine;diethyl 2-methylpropanedioate is CCNCc1ccccc1.CCOC(=O)C(C)C(=O)OCC.
What is the InChIKey of N-benzylethanamine;diethyl 2-methylpropanedioate?
The InChIKey is AKEGQMSJLXYYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N.C8H14O4/c1-2-10-8-9-6-4-3-5-7-9;1-4-11-7(9)6(3)8(10)12-5-2/h3-7,10H,2,8H2,1H3;6H,4-5H2,1-3H3.
What are the key properties of N-benzylethanamine;diethyl 2-methylpropanedioate?
N-benzylethanamine;diethyl 2-methylpropanedioate has a molecular weight of 309.41 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzylethanamine;diethyl 2-methylpropanedioate is sourced from PubChem (CID 142885461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).