3-[[cyclopropyl-[(5,5-dimethyloxolan-2-yl)methyl]amino]methyl]aniline

C17H26N2O — CID 116522195

IUPAC3-[[cyclopropyl-[(5,5-dimethyloxolan-2-yl)methyl]amino]methyl]aniline
SMILESCC1(C)CCC(CN(Cc2cccc(N)c2)C2CC2)O1
InChIInChI=1S/C17H26N2O/c1-17(2)9-8-16(20-17)12-19(15-6-7-15)11-13-4-3-5-14(18)10-13/h3-5,10,15-16H,6-9,11-12,18H2,1-2H3
InChIKeyLZKMYWYVFGJUNJ-UHFFFAOYSA-N
MW274.41 g/mol
LogP3.19
Rot. Bonds5

About 3-[[cyclopropyl-[(5,5-dimethyloxolan-2-yl)methyl]amino]methyl]aniline

3-[[cyclopropyl-[(5,5-dimethyloxolan-2-yl)methyl]amino]methyl]aniline (PubChem CID 116522195) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is 3-[[cyclopropyl-[(5,5-dimethyloxolan-2-yl)methyl]amino]methyl]aniline.

Molecular Properties

Compound Name3-[[cyclopropyl-[(5,5-dimethyloxolan-2-yl)methyl]amino]methyl]aniline
PubChem CID116522195
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name3-[[cyclopropyl-[(5,5-dimethyloxolan-2-yl)methyl]amino]methyl]aniline
SMILESCC1(C)CCC(CN(Cc2cccc(N)c2)C2CC2)O1
InChIInChI=1S/C17H26N2O/c1-17(2)9-8-16(20-17)12-19(15-6-7-15)11-13-4-3-5-14(18)10-13/h3-5,10,15-16H,6-9,11-12,18H2,1-2H3
InChIKeyLZKMYWYVFGJUNJ-UHFFFAOYSA-N
XLogP3.19
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[[cyclopropyl-[(5,5-dimethyloxolan-2-yl)methyl]amino]methyl]aniline?
The IUPAC name of 3-[[cyclopropyl-[(5,5-dimethyloxolan-2-yl)methyl]amino]methyl]aniline (CID 116522195) is 3-[[cyclopropyl-[(5,5-dimethyloxolan-2-yl)methyl]amino]methyl]aniline.
What is the SMILES notation for 3-[[cyclopropyl-[(5,5-dimethyloxolan-2-yl)methyl]amino]methyl]aniline?
The canonical SMILES for 3-[[cyclopropyl-[(5,5-dimethyloxolan-2-yl)methyl]amino]methyl]aniline is CC1(C)CCC(CN(Cc2cccc(N)c2)C2CC2)O1.
What is the InChIKey of 3-[[cyclopropyl-[(5,5-dimethyloxolan-2-yl)methyl]amino]methyl]aniline?
The InChIKey is LZKMYWYVFGJUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O/c1-17(2)9-8-16(20-17)12-19(15-6-7-15)11-13-4-3-5-14(18)10-13/h3-5,10,15-16H,6-9,11-12,18H2,1-2H3.
What are the key properties of 3-[[cyclopropyl-[(5,5-dimethyloxolan-2-yl)methyl]amino]methyl]aniline?
3-[[cyclopropyl-[(5,5-dimethyloxolan-2-yl)methyl]amino]methyl]aniline has a molecular weight of 274.41 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[cyclopropyl-[(5,5-dimethyloxolan-2-yl)methyl]amino]methyl]aniline is sourced from PubChem (CID 116522195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).