3-[(1-methylcyclononyl)methyl]aniline

C17H27N — CID 91588752

IUPAC3-[(1-methylcyclononyl)methyl]aniline
SMILESCC1(Cc2cccc(N)c2)CCCCCCCC1
InChIInChI=1S/C17H27N/c1-17(11-6-4-2-3-5-7-12-17)14-15-9-8-10-16(18)13-15/h8-10,13H,2-7,11-12,14,18H2,1H3
InChIKeyOZPVIQGAWHXHPI-UHFFFAOYSA-N
MW245.41 g/mol
LogP4.95
Rot. Bonds2

About 3-[(1-methylcyclononyl)methyl]aniline

3-[(1-methylcyclononyl)methyl]aniline (PubChem CID 91588752) has the molecular formula C17H27N and a molecular weight of 245.41 g/mol. Its IUPAC name is 3-[(1-methylcyclononyl)methyl]aniline.

Molecular Properties

Compound Name3-[(1-methylcyclononyl)methyl]aniline
PubChem CID91588752
Molecular FormulaC17H27N
Molecular Weight245.41 g/mol
Exact Mass245.21
IUPAC Name3-[(1-methylcyclononyl)methyl]aniline
SMILESCC1(Cc2cccc(N)c2)CCCCCCCC1
InChIInChI=1S/C17H27N/c1-17(11-6-4-2-3-5-7-12-17)14-15-9-8-10-16(18)13-15/h8-10,13H,2-7,11-12,14,18H2,1H3
InChIKeyOZPVIQGAWHXHPI-UHFFFAOYSA-N
XLogP4.95
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.41
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylcyclononyl)methyl]aniline?
The IUPAC name of 3-[(1-methylcyclononyl)methyl]aniline (CID 91588752) is 3-[(1-methylcyclononyl)methyl]aniline.
What is the SMILES notation for 3-[(1-methylcyclononyl)methyl]aniline?
The canonical SMILES for 3-[(1-methylcyclononyl)methyl]aniline is CC1(Cc2cccc(N)c2)CCCCCCCC1.
What is the InChIKey of 3-[(1-methylcyclononyl)methyl]aniline?
The InChIKey is OZPVIQGAWHXHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N/c1-17(11-6-4-2-3-5-7-12-17)14-15-9-8-10-16(18)13-15/h8-10,13H,2-7,11-12,14,18H2,1H3.
What are the key properties of 3-[(1-methylcyclononyl)methyl]aniline?
3-[(1-methylcyclononyl)methyl]aniline has a molecular weight of 245.41 g/mol, XLogP of 4.95, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylcyclononyl)methyl]aniline is sourced from PubChem (CID 91588752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).