4-benzyldodecanoic acid;N-methylmethanamine

C21H37NO2 — CID 138628491

IUPAC4-benzyldodecanoic acid;N-methylmethanamine
SMILESCCCCCCCCC(CCC(=O)O)Cc1ccccc1.CNC
InChIInChI=1S/C19H30O2.C2H7N/c1-2-3-4-5-6-8-13-18(14-15-19(20)21)16-17-11-9-7-10-12-17;1-3-2/h7,9-12,18H,2-6,8,13-16H2,1H3,(H,20,21);3H,1-2H3
InChIKeyGZSFELYDYYXZAE-UHFFFAOYSA-N
MW335.53 g/mol
LogP5.30
Rot. Bonds12

About 4-benzyldodecanoic acid;N-methylmethanamine

4-benzyldodecanoic acid;N-methylmethanamine (PubChem CID 138628491) has the molecular formula C21H37NO2 and a molecular weight of 335.53 g/mol. Its IUPAC name is 4-benzyldodecanoic acid;N-methylmethanamine.

Molecular Properties

Compound Name4-benzyldodecanoic acid;N-methylmethanamine
PubChem CID138628491
Molecular FormulaC21H37NO2
Molecular Weight335.53 g/mol
Exact Mass335.28
IUPAC Name4-benzyldodecanoic acid;N-methylmethanamine
SMILESCCCCCCCCC(CCC(=O)O)Cc1ccccc1.CNC
InChIInChI=1S/C19H30O2.C2H7N/c1-2-3-4-5-6-8-13-18(14-15-19(20)21)16-17-11-9-7-10-12-17;1-3-2/h7,9-12,18H,2-6,8,13-16H2,1H3,(H,20,21);3H,1-2H3
InChIKeyGZSFELYDYYXZAE-UHFFFAOYSA-N
XLogP5.30
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.53
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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3-benzylheptadecan-1-ol
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5-(2-methyl-3-phenylpropyl)octadecanoic acid
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2-benzyl-N-methyldecan-1-amine
CID 63498488
2-benzyloctadecan-1-ol
CID 67814123
4-decyl-11-pentylnonadecanoic acid
CID 57279723
2-benzyldodecanoic acid
CID 14250629
(3S)-3-benzyl-1-phenylnonan-1-one
CID 101258041
4-benzyl-N-cyclohexylnonanamide
CID 176730329
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CID 176730327

Frequently Asked Questions

What is the IUPAC name of 4-benzyldodecanoic acid;N-methylmethanamine?
The IUPAC name of 4-benzyldodecanoic acid;N-methylmethanamine (CID 138628491) is 4-benzyldodecanoic acid;N-methylmethanamine.
What is the SMILES notation for 4-benzyldodecanoic acid;N-methylmethanamine?
The canonical SMILES for 4-benzyldodecanoic acid;N-methylmethanamine is CCCCCCCCC(CCC(=O)O)Cc1ccccc1.CNC.
What is the InChIKey of 4-benzyldodecanoic acid;N-methylmethanamine?
The InChIKey is GZSFELYDYYXZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O2.C2H7N/c1-2-3-4-5-6-8-13-18(14-15-19(20)21)16-17-11-9-7-10-12-17;1-3-2/h7,9-12,18H,2-6,8,13-16H2,1H3,(H,20,21);3H,1-2H3.
What are the key properties of 4-benzyldodecanoic acid;N-methylmethanamine?
4-benzyldodecanoic acid;N-methylmethanamine has a molecular weight of 335.53 g/mol, XLogP of 5.30, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyldodecanoic acid;N-methylmethanamine is sourced from PubChem (CID 138628491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).