3-[3-(azepan-1-ylmethyl)phenoxy]propan-1-amine

C16H26N2O — CID 14625124

IUPAC3-[3-(azepan-1-ylmethyl)phenoxy]propan-1-amine
SMILESNCCCOc1cccc(CN2CCCCCC2)c1
InChIInChI=1S/C16H26N2O/c17-9-6-12-19-16-8-5-7-15(13-16)14-18-10-3-1-2-4-11-18/h5,7-8,13H,1-4,6,9-12,14,17H2
InChIKeyDXFZTDREQLPNEI-UHFFFAOYSA-N
MW262.40 g/mol
LogP2.79
Rot. Bonds6

About 3-[3-(azepan-1-ylmethyl)phenoxy]propan-1-amine

3-[3-(azepan-1-ylmethyl)phenoxy]propan-1-amine (PubChem CID 14625124) has the molecular formula C16H26N2O and a molecular weight of 262.40 g/mol. Its IUPAC name is 3-[3-(azepan-1-ylmethyl)phenoxy]propan-1-amine.

Molecular Properties

Compound Name3-[3-(azepan-1-ylmethyl)phenoxy]propan-1-amine
PubChem CID14625124
Molecular FormulaC16H26N2O
Molecular Weight262.40 g/mol
Exact Mass262.20
IUPAC Name3-[3-(azepan-1-ylmethyl)phenoxy]propan-1-amine
SMILESNCCCOc1cccc(CN2CCCCCC2)c1
InChIInChI=1S/C16H26N2O/c17-9-6-12-19-16-8-5-7-15(13-16)14-18-10-3-1-2-4-11-18/h5,7-8,13H,1-4,6,9-12,14,17H2
InChIKeyDXFZTDREQLPNEI-UHFFFAOYSA-N
XLogP2.79
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]propanamide
CID 86182371
3-[3-[(3-methylpyrrolidin-1-yl)methyl]phenoxy]propan-1-amine
CID 14026189
2-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanamine
CID 54961021
1-amino-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]guanidine
CID 12774390
3-(3-piperidin-1-ylphenoxy)propan-1-amine
CID 19816119
5-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2-dihydropyrazol-3-one
CID 152781855
[2-oxo-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethyl] acetate
CID 5105
N'-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]propanediamide
CID 14792225
3-[3-(pyrrolidin-1-ylmethyl)phenyl]propan-1-amine
CID 117311503
4-[3-(piperidin-1-ylmethyl)phenoxy]-N'-sulfamoylbutanimidamide
CID 70476420
1-[(3-methoxyphenyl)methyl]piperidine;phenylmethanamine
CID 174819320
3-[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-amine
CID 43251514

Frequently Asked Questions

What is the IUPAC name of 3-[3-(azepan-1-ylmethyl)phenoxy]propan-1-amine?
The IUPAC name of 3-[3-(azepan-1-ylmethyl)phenoxy]propan-1-amine (CID 14625124) is 3-[3-(azepan-1-ylmethyl)phenoxy]propan-1-amine.
What is the SMILES notation for 3-[3-(azepan-1-ylmethyl)phenoxy]propan-1-amine?
The canonical SMILES for 3-[3-(azepan-1-ylmethyl)phenoxy]propan-1-amine is NCCCOc1cccc(CN2CCCCCC2)c1.
What is the InChIKey of 3-[3-(azepan-1-ylmethyl)phenoxy]propan-1-amine?
The InChIKey is DXFZTDREQLPNEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O/c17-9-6-12-19-16-8-5-7-15(13-16)14-18-10-3-1-2-4-11-18/h5,7-8,13H,1-4,6,9-12,14,17H2.
What are the key properties of 3-[3-(azepan-1-ylmethyl)phenoxy]propan-1-amine?
3-[3-(azepan-1-ylmethyl)phenoxy]propan-1-amine has a molecular weight of 262.40 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(azepan-1-ylmethyl)phenoxy]propan-1-amine is sourced from PubChem (CID 14625124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).