acetic acid;henicosan-3-amine

C23H49NO2 — CID 174717408

IUPACacetic acid;henicosan-3-amine
SMILESCC(=O)O.CCCCCCCCCCCCCCCCCCC(N)CC
InChIInChI=1S/C21H45N.C2H4O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)4-2;1-2(3)4/h21H,3-20,22H2,1-2H3;1H3,(H,3,4)
InChIKeyIVAFDIPHXAVGLH-UHFFFAOYSA-N
MW371.65 g/mol
LogP7.47
Rot. Bonds18

About acetic acid;henicosan-3-amine

acetic acid;henicosan-3-amine (PubChem CID 174717408) has the molecular formula C23H49NO2 and a molecular weight of 371.65 g/mol. Its IUPAC name is acetic acid;henicosan-3-amine.

Molecular Properties

Compound Nameacetic acid;henicosan-3-amine
PubChem CID174717408
Molecular FormulaC23H49NO2
Molecular Weight371.65 g/mol
Exact Mass371.38
IUPAC Nameacetic acid;henicosan-3-amine
SMILESCC(=O)O.CCCCCCCCCCCCCCCCCCC(N)CC
InChIInChI=1S/C21H45N.C2H4O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)4-2;1-2(3)4/h21H,3-20,22H2,1-2H3;1H3,(H,3,4)
InChIKeyIVAFDIPHXAVGLH-UHFFFAOYSA-N
XLogP7.47
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.65
LogP ≤ 57.47
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;decan-3-amine
CID 87798591
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;henicosan-3-amine?
The IUPAC name of acetic acid;henicosan-3-amine (CID 174717408) is acetic acid;henicosan-3-amine.
What is the SMILES notation for acetic acid;henicosan-3-amine?
The canonical SMILES for acetic acid;henicosan-3-amine is CC(=O)O.CCCCCCCCCCCCCCCCCCC(N)CC.
What is the InChIKey of acetic acid;henicosan-3-amine?
The InChIKey is IVAFDIPHXAVGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H45N.C2H4O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)4-2;1-2(3)4/h21H,3-20,22H2,1-2H3;1H3,(H,3,4).
What are the key properties of acetic acid;henicosan-3-amine?
acetic acid;henicosan-3-amine has a molecular weight of 371.65 g/mol, XLogP of 7.47, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;henicosan-3-amine is sourced from PubChem (CID 174717408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).