benzene;methanamine;methyl 5-(diethylamino)pentanoate

C17H32N2O2 — CID 157306239

IUPACbenzene;methanamine;methyl 5-(diethylamino)pentanoate
SMILESCCN(CC)CCCCC(=O)OC.CN.c1ccccc1
InChIInChI=1S/C10H21NO2.C6H6.CH5N/c1-4-11(5-2)9-7-6-8-10(12)13-3;1-2-4-6-5-3-1;1-2/h4-9H2,1-3H3;1-6H;2H2,1H3
InChIKeyBCMVHFPEIODAOE-UHFFFAOYSA-N
MW296.46 g/mol
LogP2.93
Rot. Bonds7

About benzene;methanamine;methyl 5-(diethylamino)pentanoate

benzene;methanamine;methyl 5-(diethylamino)pentanoate (PubChem CID 157306239) has the molecular formula C17H32N2O2 and a molecular weight of 296.46 g/mol. Its IUPAC name is benzene;methanamine;methyl 5-(diethylamino)pentanoate.

Molecular Properties

Compound Namebenzene;methanamine;methyl 5-(diethylamino)pentanoate
PubChem CID157306239
Molecular FormulaC17H32N2O2
Molecular Weight296.46 g/mol
Exact Mass296.25
IUPAC Namebenzene;methanamine;methyl 5-(diethylamino)pentanoate
SMILESCCN(CC)CCCCC(=O)OC.CN.c1ccccc1
InChIInChI=1S/C10H21NO2.C6H6.CH5N/c1-4-11(5-2)9-7-6-8-10(12)13-3;1-2-4-6-5-3-1;1-2/h4-9H2,1-3H3;1-6H;2H2,1H3
InChIKeyBCMVHFPEIODAOE-UHFFFAOYSA-N
XLogP2.93
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.46
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[ethyl(4-phenylbutyl)amino]propanoate
CID 114334479
methyl 3-[3-(diethylamino)propylamino]propanoate
CID 43242751
methyl 6-[3-aminopropyl(butyl)amino]hexanoate
CID 89208280
methyl 4-(dihexylamino)butanoate
CID 142540666
methyl 4-[(4-aminophenyl)methyl-ethylamino]butanoate
CID 43383874
ethane;methyl hexanoate
CID 159004993
bis[4-(diethylamino)butyl] propanedioate
CID 156562858
benzyl 5-[ethyl(propyl)amino]pentanoate
CID 168985583
ethane;methyl 8-[methyl-(8-oxo-8-propoxyoctyl)amino]octanoate
CID 164554494
methyl 6-[(6-methoxy-6-oxohexyl)-methylamino]hexanoate
CID 157418406
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl hexanedioate;stannane
CID 173290076

Frequently Asked Questions

What is the IUPAC name of benzene;methanamine;methyl 5-(diethylamino)pentanoate?
The IUPAC name of benzene;methanamine;methyl 5-(diethylamino)pentanoate (CID 157306239) is benzene;methanamine;methyl 5-(diethylamino)pentanoate.
What is the SMILES notation for benzene;methanamine;methyl 5-(diethylamino)pentanoate?
The canonical SMILES for benzene;methanamine;methyl 5-(diethylamino)pentanoate is CCN(CC)CCCCC(=O)OC.CN.c1ccccc1.
What is the InChIKey of benzene;methanamine;methyl 5-(diethylamino)pentanoate?
The InChIKey is BCMVHFPEIODAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO2.C6H6.CH5N/c1-4-11(5-2)9-7-6-8-10(12)13-3;1-2-4-6-5-3-1;1-2/h4-9H2,1-3H3;1-6H;2H2,1H3.
What are the key properties of benzene;methanamine;methyl 5-(diethylamino)pentanoate?
benzene;methanamine;methyl 5-(diethylamino)pentanoate has a molecular weight of 296.46 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;methanamine;methyl 5-(diethylamino)pentanoate is sourced from PubChem (CID 157306239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).