3-aminoicosan-2-ol

C20H43NO — CID 19964089

IUPAC3-aminoicosan-2-ol
SMILESCCCCCCCCCCCCCCCCCC(N)C(C)O
InChIInChI=1S/C20H43NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(21)19(2)22/h19-20,22H,3-18,21H2,1-2H3
InChIKeySXJGRQUVPAGPNK-UHFFFAOYSA-N
MW313.57 g/mol
LogP5.96
Rot. Bonds17

About 3-aminoicosan-2-ol

3-aminoicosan-2-ol (PubChem CID 19964089) has the molecular formula C20H43NO and a molecular weight of 313.57 g/mol. Its IUPAC name is 3-aminoicosan-2-ol.

Molecular Properties

Compound Name3-aminoicosan-2-ol
PubChem CID19964089
Molecular FormulaC20H43NO
Molecular Weight313.57 g/mol
Exact Mass313.33
IUPAC Name3-aminoicosan-2-ol
SMILESCCCCCCCCCCCCCCCCCC(N)C(C)O
InChIInChI=1S/C20H43NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(21)19(2)22/h19-20,22H,3-18,21H2,1-2H3
InChIKeySXJGRQUVPAGPNK-UHFFFAOYSA-N
XLogP5.96
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.57
LogP ≤ 55.96
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

3-aminooctan-2-ol
CID 14271184
hexadecane-6,7-diamine
CID 57245820
tritriacontane-16,17-diamine
CID 57106039
hexatriacontane-18,19-diamine
CID 57054547
13-aminoheptacosan-12-ol
CID 118194809
2-aminopentadecane-1,1-diol;hydrochloride
CID 173417689
2-aminononadecane-1,1-diol;hydrobromide
CID 175114917
(3R)-2-methylundecan-3-amine
CID 167260316
(2S)-2-aminoheptane-1,1-diol
CID 166719915
(2S,3S)-3-aminoheptadecane-1,2-diol
CID 10085469
hexadecane-4,5-diamine
CID 57310882
1-aminohexadecan-1-ol
CID 21475561

Frequently Asked Questions

What is the IUPAC name of 3-aminoicosan-2-ol?
The IUPAC name of 3-aminoicosan-2-ol (CID 19964089) is 3-aminoicosan-2-ol.
What is the SMILES notation for 3-aminoicosan-2-ol?
The canonical SMILES for 3-aminoicosan-2-ol is CCCCCCCCCCCCCCCCCC(N)C(C)O.
What is the InChIKey of 3-aminoicosan-2-ol?
The InChIKey is SXJGRQUVPAGPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H43NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(21)19(2)22/h19-20,22H,3-18,21H2,1-2H3.
What are the key properties of 3-aminoicosan-2-ol?
3-aminoicosan-2-ol has a molecular weight of 313.57 g/mol, XLogP of 5.96, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminoicosan-2-ol is sourced from PubChem (CID 19964089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).