3-(4-methylazepan-1-yl)-5-propoxyaniline

C16H26N2O — CID 80735346

IUPAC3-(4-methylazepan-1-yl)-5-propoxyaniline
SMILESCCCOc1cc(N)cc(N2CCCC(C)CC2)c1
InChIInChI=1S/C16H26N2O/c1-3-9-19-16-11-14(17)10-15(12-16)18-7-4-5-13(2)6-8-18/h10-13H,3-9,17H2,1-2H3
InChIKeyNTFCFQWYSZIMMC-UHFFFAOYSA-N
MW262.40 g/mol
LogP3.68
Rot. Bonds4

About 3-(4-methylazepan-1-yl)-5-propoxyaniline

3-(4-methylazepan-1-yl)-5-propoxyaniline (PubChem CID 80735346) has the molecular formula C16H26N2O and a molecular weight of 262.40 g/mol. Its IUPAC name is 3-(4-methylazepan-1-yl)-5-propoxyaniline.

Molecular Properties

Compound Name3-(4-methylazepan-1-yl)-5-propoxyaniline
PubChem CID80735346
Molecular FormulaC16H26N2O
Molecular Weight262.40 g/mol
Exact Mass262.20
IUPAC Name3-(4-methylazepan-1-yl)-5-propoxyaniline
SMILESCCCOc1cc(N)cc(N2CCCC(C)CC2)c1
InChIInChI=1S/C16H26N2O/c1-3-9-19-16-11-14(17)10-15(12-16)18-7-4-5-13(2)6-8-18/h10-13H,3-9,17H2,1-2H3
InChIKeyNTFCFQWYSZIMMC-UHFFFAOYSA-N
XLogP3.68
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-amino-5-propoxyphenyl)-N,N-dimethylpiperidin-4-amine
CID 80730032
3-(4-ethoxypiperidin-1-yl)-5-propoxyaniline
CID 80731611
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-propoxyaniline
CID 80725023
[1-(3-amino-5-propoxyphenyl)piperidin-3-yl]methanol
CID 80731187
3-(4-cyclopropylpiperazin-1-yl)-5-propoxyaniline
CID 80727202
1-(3-amino-5-propoxyphenyl)piperidine-4-carboxamide
CID 80725596
3-[4-[(dimethylamino)methyl]piperidin-1-yl]-5-propoxyaniline
CID 80739834
3-(4,4-diethylpiperidin-1-yl)-5-propoxyaniline
CID 80740038
3-(2,4-dimethylpiperidin-1-yl)-5-propoxyaniline
CID 80739316
3-(3-methoxy-4-methylpiperidin-1-yl)-5-propoxyaniline
CID 102955686
1-(3-amino-5-propoxyphenyl)pyrrolidine-3,4-diol
CID 106667631
3-ethoxy-5-pyrrolidin-1-ylaniline
CID 80725867

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylazepan-1-yl)-5-propoxyaniline?
The IUPAC name of 3-(4-methylazepan-1-yl)-5-propoxyaniline (CID 80735346) is 3-(4-methylazepan-1-yl)-5-propoxyaniline.
What is the SMILES notation for 3-(4-methylazepan-1-yl)-5-propoxyaniline?
The canonical SMILES for 3-(4-methylazepan-1-yl)-5-propoxyaniline is CCCOc1cc(N)cc(N2CCCC(C)CC2)c1.
What is the InChIKey of 3-(4-methylazepan-1-yl)-5-propoxyaniline?
The InChIKey is NTFCFQWYSZIMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O/c1-3-9-19-16-11-14(17)10-15(12-16)18-7-4-5-13(2)6-8-18/h10-13H,3-9,17H2,1-2H3.
What are the key properties of 3-(4-methylazepan-1-yl)-5-propoxyaniline?
3-(4-methylazepan-1-yl)-5-propoxyaniline has a molecular weight of 262.40 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylazepan-1-yl)-5-propoxyaniline is sourced from PubChem (CID 80735346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).