3-amino-2-methylicosanal

C21H43NO — CID 175546884

IUPAC3-amino-2-methylicosanal
SMILESCCCCCCCCCCCCCCCCCC(N)C(C)C=O
InChIInChI=1S/C21H43NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(22)20(2)19-23/h19-21H,3-18,22H2,1-2H3
InChIKeyCMMDPQWWJDLXHH-UHFFFAOYSA-N
MW325.58 g/mol
LogP6.41
Rot. Bonds18

About 3-amino-2-methylicosanal

3-amino-2-methylicosanal (PubChem CID 175546884) has the molecular formula C21H43NO and a molecular weight of 325.58 g/mol. Its IUPAC name is 3-amino-2-methylicosanal.

Molecular Properties

Compound Name3-amino-2-methylicosanal
PubChem CID175546884
Molecular FormulaC21H43NO
Molecular Weight325.58 g/mol
Exact Mass325.33
IUPAC Name3-amino-2-methylicosanal
SMILESCCCCCCCCCCCCCCCCCC(N)C(C)C=O
InChIInChI=1S/C21H43NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(22)20(2)19-23/h19-21H,3-18,22H2,1-2H3
InChIKeyCMMDPQWWJDLXHH-UHFFFAOYSA-N
XLogP6.41
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.58
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

hexadecane-6,7-diamine
CID 57245820
tritriacontane-16,17-diamine
CID 57106039
hexatriacontane-18,19-diamine
CID 57054547
2-aminooctanal
CID 54076326
3-hydroxy-2-methyldecanal
CID 87290911
(3R)-2-methylundecan-3-amine
CID 167260316
2-methyldodecanal
CID 87784106
(2S,3R)-3-hydroxy-2-methyloctanal
CID 134965378
hexadecane-4,5-diamine
CID 57310882
3-butan-2-yl-2-methyldecanal
CID 123267635
3-aminoicosan-2-ol
CID 19964089
4-methyltetradecan-5-amine
CID 115831509

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-methylicosanal?
The IUPAC name of 3-amino-2-methylicosanal (CID 175546884) is 3-amino-2-methylicosanal.
What is the SMILES notation for 3-amino-2-methylicosanal?
The canonical SMILES for 3-amino-2-methylicosanal is CCCCCCCCCCCCCCCCCC(N)C(C)C=O.
What is the InChIKey of 3-amino-2-methylicosanal?
The InChIKey is CMMDPQWWJDLXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(22)20(2)19-23/h19-21H,3-18,22H2,1-2H3.
What are the key properties of 3-amino-2-methylicosanal?
3-amino-2-methylicosanal has a molecular weight of 325.58 g/mol, XLogP of 6.41, 18 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-methylicosanal is sourced from PubChem (CID 175546884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).