1-[3-(4-propylphenoxy)propyl]azepane

C18H29NO — CID 91586553

IUPAC1-[3-(4-propylphenoxy)propyl]azepane
SMILESCCCc1ccc(OCCCN2CCCCCC2)cc1
InChIInChI=1S/C18H29NO/c1-2-8-17-9-11-18(12-10-17)20-16-7-15-19-13-5-3-4-6-14-19/h9-12H,2-8,13-16H2,1H3
InChIKeyMUXCZXFMYYYWKK-UHFFFAOYSA-N
MW275.44 g/mol
LogP4.28
Rot. Bonds7

About 1-[3-(4-propylphenoxy)propyl]azepane

1-[3-(4-propylphenoxy)propyl]azepane (PubChem CID 91586553) has the molecular formula C18H29NO and a molecular weight of 275.44 g/mol. Its IUPAC name is 1-[3-(4-propylphenoxy)propyl]azepane.

Molecular Properties

Compound Name1-[3-(4-propylphenoxy)propyl]azepane
PubChem CID91586553
Molecular FormulaC18H29NO
Molecular Weight275.44 g/mol
Exact Mass275.22
IUPAC Name1-[3-(4-propylphenoxy)propyl]azepane
SMILESCCCc1ccc(OCCCN2CCCCCC2)cc1
InChIInChI=1S/C18H29NO/c1-2-8-17-9-11-18(12-10-17)20-16-7-15-19-13-5-3-4-6-14-19/h9-12H,2-8,13-16H2,1H3
InChIKeyMUXCZXFMYYYWKK-UHFFFAOYSA-N
XLogP4.28
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.44
LogP ≤ 54.28
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

1-[2-(4-propylphenoxy)ethyl]pyrrolidine
CID 54244276
5-[4-[3-(azepan-1-yl)propoxy]phenyl]pentan-1-ol
CID 52937427
ethyl 3-[4-[3-(azepan-1-yl)propoxy]phenyl]propanoate
CID 67547983
4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]butan-2-amine
CID 61493668
1-[2-(4-ethylphenoxy)ethyl]piperidine
CID 867198
2-piperidin-1-yl-N-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]ethanamine
CID 10269848
1,3-bis[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-one
CID 73346061
N-[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]butan-2-ylidene]hydroxylamine
CID 76905275
1-[2-(4-propoxyphenoxy)ethyl]piperidine;hydrochloride
CID 3030633
6-[4-(3-piperidin-1-ylpropoxy)phenyl]hexanoic acid
CID 142626546
2-[4-(3-piperidin-1-ylpropoxy)phenyl]ethylcarbamic acid
CID 166791828
1-[8-[4-(piperidin-1-ylmethyl)phenoxy]octyl]piperidine
CID 46929919

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-propylphenoxy)propyl]azepane?
The IUPAC name of 1-[3-(4-propylphenoxy)propyl]azepane (CID 91586553) is 1-[3-(4-propylphenoxy)propyl]azepane.
What is the SMILES notation for 1-[3-(4-propylphenoxy)propyl]azepane?
The canonical SMILES for 1-[3-(4-propylphenoxy)propyl]azepane is CCCc1ccc(OCCCN2CCCCCC2)cc1.
What is the InChIKey of 1-[3-(4-propylphenoxy)propyl]azepane?
The InChIKey is MUXCZXFMYYYWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO/c1-2-8-17-9-11-18(12-10-17)20-16-7-15-19-13-5-3-4-6-14-19/h9-12H,2-8,13-16H2,1H3.
What are the key properties of 1-[3-(4-propylphenoxy)propyl]azepane?
1-[3-(4-propylphenoxy)propyl]azepane has a molecular weight of 275.44 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-propylphenoxy)propyl]azepane is sourced from PubChem (CID 91586553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).