3-pentoxyhexadecan-1-amine

C21H45NO — CID 153320725

IUPAC3-pentoxyhexadecan-1-amine
SMILESCCCCCCCCCCCCCC(CCN)OCCCCC
InChIInChI=1S/C21H45NO/c1-3-5-7-8-9-10-11-12-13-14-15-17-21(18-19-22)23-20-16-6-4-2/h21H,3-20,22H2,1-2H3
InChIKeyUKDGSYXUTLSVIL-UHFFFAOYSA-N
MW327.60 g/mol
LogP6.61
Rot. Bonds19

About 3-pentoxyhexadecan-1-amine

3-pentoxyhexadecan-1-amine (PubChem CID 153320725) has the molecular formula C21H45NO and a molecular weight of 327.60 g/mol. Its IUPAC name is 3-pentoxyhexadecan-1-amine.

Molecular Properties

Compound Name3-pentoxyhexadecan-1-amine
PubChem CID153320725
Molecular FormulaC21H45NO
Molecular Weight327.60 g/mol
Exact Mass327.35
IUPAC Name3-pentoxyhexadecan-1-amine
SMILESCCCCCCCCCCCCCC(CCN)OCCCCC
InChIInChI=1S/C21H45NO/c1-3-5-7-8-9-10-11-12-13-14-15-17-21(18-19-22)23-20-16-6-4-2/h21H,3-20,22H2,1-2H3
InChIKeyUKDGSYXUTLSVIL-UHFFFAOYSA-N
XLogP6.61
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.60
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-octoxyundecane
CID 20520524
10-decoxyicosane
CID 150196888
2-dodecan-5-yloxyethanamine
CID 18672808
3,7-didodecoxydodecane
CID 123502949
1,3-didecoxyundecane
CID 142711236
5-docosan-5-yloxypentan-1-ol
CID 139884775
4-tridecoxyhexadecane-1,2-diamine
CID 88638312
2-tetradecoxydecan-1-ol
CID 155667265
1-(2-dodecoxydecoxy)dodecane
CID 175347971
2-dodecoxytridecan-1-ol
CID 23171962
12-butoxyoctadecan-1-ol
CID 139752074
19-[5-(5-bromopentoxy)pentadecyl]heptatriacontane
CID 177291631

Frequently Asked Questions

What is the IUPAC name of 3-pentoxyhexadecan-1-amine?
The IUPAC name of 3-pentoxyhexadecan-1-amine (CID 153320725) is 3-pentoxyhexadecan-1-amine.
What is the SMILES notation for 3-pentoxyhexadecan-1-amine?
The canonical SMILES for 3-pentoxyhexadecan-1-amine is CCCCCCCCCCCCCC(CCN)OCCCCC.
What is the InChIKey of 3-pentoxyhexadecan-1-amine?
The InChIKey is UKDGSYXUTLSVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H45NO/c1-3-5-7-8-9-10-11-12-13-14-15-17-21(18-19-22)23-20-16-6-4-2/h21H,3-20,22H2,1-2H3.
What are the key properties of 3-pentoxyhexadecan-1-amine?
3-pentoxyhexadecan-1-amine has a molecular weight of 327.60 g/mol, XLogP of 6.61, 19 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentoxyhexadecan-1-amine is sourced from PubChem (CID 153320725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).