3-heptadecan-9-yloxy-N,N-dimethylpropan-1-amine

C22H47NO — CID 140938522

IUPAC3-heptadecan-9-yloxy-N,N-dimethylpropan-1-amine
SMILESCCCCCCCCC(CCCCCCCC)OCCCN(C)C
InChIInChI=1S/C22H47NO/c1-5-7-9-11-13-15-18-22(24-21-17-20-23(3)4)19-16-14-12-10-8-6-2/h22H,5-21H2,1-4H3
InChIKeyAFKCNEZTCPGKEV-UHFFFAOYSA-N
MW341.62 g/mol
LogP6.82
Rot. Bonds19

About 3-heptadecan-9-yloxy-N,N-dimethylpropan-1-amine

3-heptadecan-9-yloxy-N,N-dimethylpropan-1-amine (PubChem CID 140938522) has the molecular formula C22H47NO and a molecular weight of 341.62 g/mol. Its IUPAC name is 3-heptadecan-9-yloxy-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-heptadecan-9-yloxy-N,N-dimethylpropan-1-amine
PubChem CID140938522
Molecular FormulaC22H47NO
Molecular Weight341.62 g/mol
Exact Mass341.37
IUPAC Name3-heptadecan-9-yloxy-N,N-dimethylpropan-1-amine
SMILESCCCCCCCCC(CCCCCCCC)OCCCN(C)C
InChIInChI=1S/C22H47NO/c1-5-7-9-11-13-15-18-22(24-21-17-20-23(3)4)19-16-14-12-10-8-6-2/h22H,5-21H2,1-4H3
InChIKeyAFKCNEZTCPGKEV-UHFFFAOYSA-N
XLogP6.82
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.62
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 20520524
10-decoxyicosane
CID 150196888
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CID 166116653
N,N-dimethyl-5,6-bis(octadec-9-enoxy)hexan-1-amine
CID 54340394
N,N-dimethyl-3-pentan-3-yloxypropan-1-amine
CID 126576057
N,N-dimethyl-2-[(5E,8E,26E,29E)-pentatriaconta-5,8,26,29-tetraen-18-yl]oxyethanamine
CID 54674315
3,7-didodecoxydodecane
CID 123502949
N,N-dimethyl-3-trideca-1,12-dien-7-yloxypropan-1-amine;ethane
CID 171629250
1,3-didecoxyundecane
CID 142711236
3-pentoxyhexadecan-1-amine
CID 153320725
12-butoxyoctadecan-1-ol
CID 139752074
6-[3-(dimethylamino)propoxy]undecanedioic acid;hydrochloride
CID 171629245

Frequently Asked Questions

What is the IUPAC name of 3-heptadecan-9-yloxy-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-heptadecan-9-yloxy-N,N-dimethylpropan-1-amine (CID 140938522) is 3-heptadecan-9-yloxy-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-heptadecan-9-yloxy-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-heptadecan-9-yloxy-N,N-dimethylpropan-1-amine is CCCCCCCCC(CCCCCCCC)OCCCN(C)C.
What is the InChIKey of 3-heptadecan-9-yloxy-N,N-dimethylpropan-1-amine?
The InChIKey is AFKCNEZTCPGKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H47NO/c1-5-7-9-11-13-15-18-22(24-21-17-20-23(3)4)19-16-14-12-10-8-6-2/h22H,5-21H2,1-4H3.
What are the key properties of 3-heptadecan-9-yloxy-N,N-dimethylpropan-1-amine?
3-heptadecan-9-yloxy-N,N-dimethylpropan-1-amine has a molecular weight of 341.62 g/mol, XLogP of 6.82, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptadecan-9-yloxy-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 140938522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).