acetic acid;decan-3-amine

C12H27NO2 — CID 87798591

IUPACacetic acid;decan-3-amine
SMILESCC(=O)O.CCCCCCCC(N)CC
InChIInChI=1S/C10H23N.C2H4O2/c1-3-5-6-7-8-9-10(11)4-2;1-2(3)4/h10H,3-9,11H2,1-2H3;1H3,(H,3,4)
InChIKeyFDEFGTDXVNYDOQ-UHFFFAOYSA-N
MW217.35 g/mol
LogP3.18
Rot. Bonds7

About acetic acid;decan-3-amine

acetic acid;decan-3-amine (PubChem CID 87798591) has the molecular formula C12H27NO2 and a molecular weight of 217.35 g/mol. Its IUPAC name is acetic acid;decan-3-amine.

Molecular Properties

Compound Nameacetic acid;decan-3-amine
PubChem CID87798591
Molecular FormulaC12H27NO2
Molecular Weight217.35 g/mol
Exact Mass217.20
IUPAC Nameacetic acid;decan-3-amine
SMILESCC(=O)O.CCCCCCCC(N)CC
InChIInChI=1S/C10H23N.C2H4O2/c1-3-5-6-7-8-9-10(11)4-2;1-2(3)4/h10H,3-9,11H2,1-2H3;1H3,(H,3,4)
InChIKeyFDEFGTDXVNYDOQ-UHFFFAOYSA-N
XLogP3.18
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.35
LogP ≤ 53.18
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

acetic acid;henicosan-3-amine
CID 174717408
acetic acid;heptatriacontan-19-amine
CID 173373447
tridecan-3-amine
CID 19435959
tritriactan-3-amine;hydrochloride
CID 173389490
tetradecan-3-amine;hydrobromide
CID 173393490
3-aminononanoic acid
CID 2832746
acetic acid;nonane
CID 174272180
acetic acid;decane
CID 172853582
9-aminopentadecanoic acid
CID 87304604
4-aminoicosanoic acid
CID 57269724
4-aminooctadecanoic acid
CID 154390224
2-ethylhexylcarbamic acid;octan-3-amine
CID 173173211

Frequently Asked Questions

What is the IUPAC name of acetic acid;decan-3-amine?
The IUPAC name of acetic acid;decan-3-amine (CID 87798591) is acetic acid;decan-3-amine.
What is the SMILES notation for acetic acid;decan-3-amine?
The canonical SMILES for acetic acid;decan-3-amine is CC(=O)O.CCCCCCCC(N)CC.
What is the InChIKey of acetic acid;decan-3-amine?
The InChIKey is FDEFGTDXVNYDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H23N.C2H4O2/c1-3-5-6-7-8-9-10(11)4-2;1-2(3)4/h10H,3-9,11H2,1-2H3;1H3,(H,3,4).
What are the key properties of acetic acid;decan-3-amine?
acetic acid;decan-3-amine has a molecular weight of 217.35 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;decan-3-amine is sourced from PubChem (CID 87798591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).