3-octoxy-N-propan-2-ylaniline

C17H29NO — CID 139718157

IUPAC3-octoxy-N-propan-2-ylaniline
SMILESCCCCCCCCOc1cccc(NC(C)C)c1
InChIInChI=1S/C17H29NO/c1-4-5-6-7-8-9-13-19-17-12-10-11-16(14-17)18-15(2)3/h10-12,14-15,18H,4-9,13H2,1-3H3
InChIKeyMRGNGIFYQIMBFY-UHFFFAOYSA-N
MW263.43 g/mol
LogP5.25
Rot. Bonds10

About 3-octoxy-N-propan-2-ylaniline

3-octoxy-N-propan-2-ylaniline (PubChem CID 139718157) has the molecular formula C17H29NO and a molecular weight of 263.43 g/mol. Its IUPAC name is 3-octoxy-N-propan-2-ylaniline.

Molecular Properties

Compound Name3-octoxy-N-propan-2-ylaniline
PubChem CID139718157
Molecular FormulaC17H29NO
Molecular Weight263.43 g/mol
Exact Mass263.22
IUPAC Name3-octoxy-N-propan-2-ylaniline
SMILESCCCCCCCCOc1cccc(NC(C)C)c1
InChIInChI=1S/C17H29NO/c1-4-5-6-7-8-9-13-19-17-12-10-11-16(14-17)18-15(2)3/h10-12,14-15,18H,4-9,13H2,1-3H3
InChIKeyMRGNGIFYQIMBFY-UHFFFAOYSA-N
XLogP5.25
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500263.43
LogP ≤ 55.25
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

N-heptan-2-yl-3-propoxyaniline
CID 43693607
1,3-dihexadecoxybenzene
CID 12686834
1-[5-[3-(propan-2-ylamino)phenoxy]pentoxy]propan-2-one
CID 134582226
N-(3-hexoxyphenyl)-N'-(3-propan-2-yloxyphenyl)ethane-1,2-diamine
CID 54808523
1-[4-[3-(propan-2-ylamino)phenoxy]butoxy]butan-2-one
CID 135217078
N-(3-hexoxyphenyl)-2-(propan-2-ylamino)acetamide
CID 54817631
(3-hexoxyphenyl)cyanamide
CID 54806628
N'-(3-hexoxyphenyl)-N-(4-propan-2-yloxyphenyl)ethane-1,2-diamine
CID 54808553
3-butoxy-N-octylaniline
CID 54800685
3-[2-(2-hexoxyethoxy)ethoxy]-N-methylaniline
CID 58828283
N'-(3-heptoxyphenyl)-N-(4-heptoxyphenyl)ethane-1,2-diamine
CID 54808334
N-hexyl-3-(3-methylbutoxy)aniline
CID 54800922

Frequently Asked Questions

What is the IUPAC name of 3-octoxy-N-propan-2-ylaniline?
The IUPAC name of 3-octoxy-N-propan-2-ylaniline (CID 139718157) is 3-octoxy-N-propan-2-ylaniline.
What is the SMILES notation for 3-octoxy-N-propan-2-ylaniline?
The canonical SMILES for 3-octoxy-N-propan-2-ylaniline is CCCCCCCCOc1cccc(NC(C)C)c1.
What is the InChIKey of 3-octoxy-N-propan-2-ylaniline?
The InChIKey is MRGNGIFYQIMBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO/c1-4-5-6-7-8-9-13-19-17-12-10-11-16(14-17)18-15(2)3/h10-12,14-15,18H,4-9,13H2,1-3H3.
What are the key properties of 3-octoxy-N-propan-2-ylaniline?
3-octoxy-N-propan-2-ylaniline has a molecular weight of 263.43 g/mol, XLogP of 5.25, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octoxy-N-propan-2-ylaniline is sourced from PubChem (CID 139718157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).