3-(12-methyltridecylamino)propanoic acid

C17H35NO2 — CID 168911693

IUPAC3-(12-methyltridecylamino)propanoic acid
SMILESCC(C)CCCCCCCCCCCNCCC(=O)O
InChIInChI=1S/C17H35NO2/c1-16(2)12-10-8-6-4-3-5-7-9-11-14-18-15-13-17(19)20/h16,18H,3-15H2,1-2H3,(H,19,20)
InChIKeyCOZYFRWKLZBOMQ-UHFFFAOYSA-N
MW285.47 g/mol
LogP4.61
Rot. Bonds15

About 3-(12-methyltridecylamino)propanoic acid

3-(12-methyltridecylamino)propanoic acid (PubChem CID 168911693) has the molecular formula C17H35NO2 and a molecular weight of 285.47 g/mol. Its IUPAC name is 3-(12-methyltridecylamino)propanoic acid.

Molecular Properties

Compound Name3-(12-methyltridecylamino)propanoic acid
PubChem CID168911693
Molecular FormulaC17H35NO2
Molecular Weight285.47 g/mol
Exact Mass285.27
IUPAC Name3-(12-methyltridecylamino)propanoic acid
SMILESCC(C)CCCCCCCCCCCNCCC(=O)O
InChIInChI=1S/C17H35NO2/c1-16(2)12-10-8-6-4-3-5-7-9-11-14-18-15-13-17(19)20/h16,18H,3-15H2,1-2H3,(H,19,20)
InChIKeyCOZYFRWKLZBOMQ-UHFFFAOYSA-N
XLogP4.61
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.47
LogP ≤ 54.61
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

7-methyl-N-(7-methyloctyl)octan-1-amine;7-methyloctanoic acid
CID 172838661
11-methyl-N-(6-methylheptyl)dodecan-1-amine
CID 175343740
10-methyl-N-(10-methylundecyl)undecan-1-amine
CID 22625170
ethane;10-(8-methylnonylamino)decan-2-one;molecular hydrogen
CID 169159535
16-methylheptadecanoic acid
CID 87200881
2-[[(Z)-18-methylnonadec-9-enyl]amino]acetic acid
CID 135241938
3-(7-methyloctanoylamino)propanoic acid
CID 115729984
2-[[(Z)-18-methylnonadec-9-enyl]amino]acetic acid;hydrate
CID 170842960
azane;16-methylheptadecanoic acid
CID 161380406
8-methylnonanoic acid;zinc
CID 175431403
copper;6-methylheptanoic acid;7-methyloctanoic acid
CID 170842842
iron;6-methylheptanoic acid;7-methyloctanoic acid
CID 56844011

Frequently Asked Questions

What is the IUPAC name of 3-(12-methyltridecylamino)propanoic acid?
The IUPAC name of 3-(12-methyltridecylamino)propanoic acid (CID 168911693) is 3-(12-methyltridecylamino)propanoic acid.
What is the SMILES notation for 3-(12-methyltridecylamino)propanoic acid?
The canonical SMILES for 3-(12-methyltridecylamino)propanoic acid is CC(C)CCCCCCCCCCCNCCC(=O)O.
What is the InChIKey of 3-(12-methyltridecylamino)propanoic acid?
The InChIKey is COZYFRWKLZBOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35NO2/c1-16(2)12-10-8-6-4-3-5-7-9-11-14-18-15-13-17(19)20/h16,18H,3-15H2,1-2H3,(H,19,20).
What are the key properties of 3-(12-methyltridecylamino)propanoic acid?
3-(12-methyltridecylamino)propanoic acid has a molecular weight of 285.47 g/mol, XLogP of 4.61, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(12-methyltridecylamino)propanoic acid is sourced from PubChem (CID 168911693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).