2-[heptan-3-yl(propyl)amino]acetic acid

C12H25NO2 — CID 65064698

IUPAC2-[heptan-3-yl(propyl)amino]acetic acid
SMILESCCCCC(CC)N(CCC)CC(=O)O
InChIInChI=1S/C12H25NO2/c1-4-7-8-11(6-3)13(9-5-2)10-12(14)15/h11H,4-10H2,1-3H3,(H,14,15)
InChIKeyOQYLHKROHYMNOR-UHFFFAOYSA-N
MW215.34 g/mol
LogP2.75
Rot. Bonds9

About 2-[heptan-3-yl(propyl)amino]acetic acid

2-[heptan-3-yl(propyl)amino]acetic acid (PubChem CID 65064698) has the molecular formula C12H25NO2 and a molecular weight of 215.34 g/mol. Its IUPAC name is 2-[heptan-3-yl(propyl)amino]acetic acid.

Molecular Properties

Compound Name2-[heptan-3-yl(propyl)amino]acetic acid
PubChem CID65064698
Molecular FormulaC12H25NO2
Molecular Weight215.34 g/mol
Exact Mass215.19
IUPAC Name2-[heptan-3-yl(propyl)amino]acetic acid
SMILESCCCCC(CC)N(CCC)CC(=O)O
InChIInChI=1S/C12H25NO2/c1-4-7-8-11(6-3)13(9-5-2)10-12(14)15/h11H,4-10H2,1-3H3,(H,14,15)
InChIKeyOQYLHKROHYMNOR-UHFFFAOYSA-N
XLogP2.75
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.34
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[carboxymethyl(heptan-3-yl)amino]acetic acid
CID 65065837
2-[cyclopropyl(heptan-3-yl)amino]acetic acid
CID 65058172
2-[hexan-2-ylcarbamoyl(propyl)amino]acetic acid
CID 62198612
2-[2-ethylhexylcarbamoyl(propyl)amino]acetic acid
CID 114004349
3-[1-hydroxybutan-2-yl(propyl)amino]propanoic acid
CID 82328088
2-[(1-amino-1-oxopropan-2-yl)-propylamino]acetic acid
CID 61008085
3-[ethyl(heptan-3-yl)amino]propan-1-ol
CID 88539912
2-[pentyl(1-phenylethyl)amino]acetic acid
CID 70551743
2-[1-(4-bromophenyl)ethyl-propylamino]acetic acid
CID 65064536
3-(dimethylamino)heptanoic acid
CID 64527773
2-[2-(dimethylamino)ethyl-heptan-2-ylamino]acetic acid
CID 107426142
2-[2-fluorohexanoyl(propyl)amino]acetic acid
CID 101279700

Frequently Asked Questions

What is the IUPAC name of 2-[heptan-3-yl(propyl)amino]acetic acid?
The IUPAC name of 2-[heptan-3-yl(propyl)amino]acetic acid (CID 65064698) is 2-[heptan-3-yl(propyl)amino]acetic acid.
What is the SMILES notation for 2-[heptan-3-yl(propyl)amino]acetic acid?
The canonical SMILES for 2-[heptan-3-yl(propyl)amino]acetic acid is CCCCC(CC)N(CCC)CC(=O)O.
What is the InChIKey of 2-[heptan-3-yl(propyl)amino]acetic acid?
The InChIKey is OQYLHKROHYMNOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2/c1-4-7-8-11(6-3)13(9-5-2)10-12(14)15/h11H,4-10H2,1-3H3,(H,14,15).
What are the key properties of 2-[heptan-3-yl(propyl)amino]acetic acid?
2-[heptan-3-yl(propyl)amino]acetic acid has a molecular weight of 215.34 g/mol, XLogP of 2.75, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[heptan-3-yl(propyl)amino]acetic acid is sourced from PubChem (CID 65064698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).