methyl 3-(dodecylamino)butanoate

C17H35NO2 — CID 110188383

IUPACmethyl 3-(dodecylamino)butanoate
SMILESCCCCCCCCCCCCNC(C)CC(=O)OC
InChIInChI=1S/C17H35NO2/c1-4-5-6-7-8-9-10-11-12-13-14-18-16(2)15-17(19)20-3/h16,18H,4-15H2,1-3H3
InChIKeyZAYRTNBKBVDMCF-UHFFFAOYSA-N
MW285.47 g/mol
LogP4.45
Rot. Bonds14

About methyl 3-(dodecylamino)butanoate

methyl 3-(dodecylamino)butanoate (PubChem CID 110188383) has the molecular formula C17H35NO2 and a molecular weight of 285.47 g/mol. Its IUPAC name is methyl 3-(dodecylamino)butanoate.

Molecular Properties

Compound Namemethyl 3-(dodecylamino)butanoate
PubChem CID110188383
Molecular FormulaC17H35NO2
Molecular Weight285.47 g/mol
Exact Mass285.27
IUPAC Namemethyl 3-(dodecylamino)butanoate
SMILESCCCCCCCCCCCCNC(C)CC(=O)OC
InChIInChI=1S/C17H35NO2/c1-4-5-6-7-8-9-10-11-12-13-14-18-16(2)15-17(19)20-3/h16,18H,4-15H2,1-3H3
InChIKeyZAYRTNBKBVDMCF-UHFFFAOYSA-N
XLogP4.45
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.47
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(undecylamino)butanoic acid
CID 57087674
2-(hexylamino)-4-methoxy-4-oxobutanoic acid
CID 71332238
methyl 2-(octylamino)propanoate
CID 60780709
methyl 2-(tetradecylamino)propanoate
CID 174995791
1-O-[(2S)-2-(hexylamino)propanoyl] 4-O-methyl (2S)-2-aminobutanedioate
CID 57111089
methyl 2-methyl-3-(octylamino)butanoate
CID 115567614
methyl 2-(dodecylamino)-3-methylbutanoate
CID 63402058
methyl 3-(2-ethoxyethylamino)butanoate
CID 43590969
dimethyl 2-(butylamino)butanedioate
CID 19380122
3-[[(Z)-octadec-9-enyl]amino]butanoic acid
CID 88624856
methyl 3-methylnonadecanoate
CID 71374081
N-(1-methoxypropan-2-yl)nonan-1-amine
CID 43129186

Frequently Asked Questions

What is the IUPAC name of methyl 3-(dodecylamino)butanoate?
The IUPAC name of methyl 3-(dodecylamino)butanoate (CID 110188383) is methyl 3-(dodecylamino)butanoate.
What is the SMILES notation for methyl 3-(dodecylamino)butanoate?
The canonical SMILES for methyl 3-(dodecylamino)butanoate is CCCCCCCCCCCCNC(C)CC(=O)OC.
What is the InChIKey of methyl 3-(dodecylamino)butanoate?
The InChIKey is ZAYRTNBKBVDMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35NO2/c1-4-5-6-7-8-9-10-11-12-13-14-18-16(2)15-17(19)20-3/h16,18H,4-15H2,1-3H3.
What are the key properties of methyl 3-(dodecylamino)butanoate?
methyl 3-(dodecylamino)butanoate has a molecular weight of 285.47 g/mol, XLogP of 4.45, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(dodecylamino)butanoate is sourced from PubChem (CID 110188383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).