3-[3-(oxan-2-ylmethylamino)propyl]aniline

C15H24N2O — CID 115341975

IUPAC3-[3-(oxan-2-ylmethylamino)propyl]aniline
SMILESNc1cccc(CCCNCC2CCCCO2)c1
InChIInChI=1S/C15H24N2O/c16-14-7-3-5-13(11-14)6-4-9-17-12-15-8-1-2-10-18-15/h3,5,7,11,15,17H,1-2,4,6,8-10,12,16H2
InChIKeyZHQWDNCRUHHLDX-UHFFFAOYSA-N
MW248.37 g/mol
LogP2.36
Rot. Bonds6

About 3-[3-(oxan-2-ylmethylamino)propyl]aniline

3-[3-(oxan-2-ylmethylamino)propyl]aniline (PubChem CID 115341975) has the molecular formula C15H24N2O and a molecular weight of 248.37 g/mol. Its IUPAC name is 3-[3-(oxan-2-ylmethylamino)propyl]aniline.

Molecular Properties

Compound Name3-[3-(oxan-2-ylmethylamino)propyl]aniline
PubChem CID115341975
Molecular FormulaC15H24N2O
Molecular Weight248.37 g/mol
Exact Mass248.19
IUPAC Name3-[3-(oxan-2-ylmethylamino)propyl]aniline
SMILESNc1cccc(CCCNCC2CCCCO2)c1
InChIInChI=1S/C15H24N2O/c16-14-7-3-5-13(11-14)6-4-9-17-12-15-8-1-2-10-18-15/h3,5,7,11,15,17H,1-2,4,6,8-10,12,16H2
InChIKeyZHQWDNCRUHHLDX-UHFFFAOYSA-N
XLogP2.36
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-aminophenyl)-3-(oxolan-2-ylmethylamino)propan-1-ol
CID 112513420
3-(3-chloropropyl)-N-(oxan-2-ylmethyl)aniline
CID 113397839
3-amino-N-(oxan-2-ylmethyl)benzamide
CID 55013985
3-(3-aminophenyl)-N-methyl-N-(oxan-2-ylmethyl)propanamide
CID 61436237
N-[(3,4-dimethylphenyl)methyl]-1-(oxan-2-yl)methanamine
CID 55014332
3-[3-[(4,5-dimethylthiophen-2-yl)methylamino]propyl]aniline
CID 115342183
3-[[oxan-2-ylmethyl(propan-2-yl)amino]methyl]aniline
CID 43591946
4-bromo-N-(oxan-2-ylmethyl)butan-1-amine
CID 106844706
N-(oxan-2-ylmethyl)-2-thiophen-3-ylethanamine
CID 60976116
N-ethyl-N'-(oxan-2-ylmethyl)propane-1,3-diamine
CID 62834649
3-[2-(cyclohexylamino)ethyl]aniline
CID 65350125
N-[2-(3-aminophenyl)ethyl]cyclododecanamine
CID 82257295

Frequently Asked Questions

What is the IUPAC name of 3-[3-(oxan-2-ylmethylamino)propyl]aniline?
The IUPAC name of 3-[3-(oxan-2-ylmethylamino)propyl]aniline (CID 115341975) is 3-[3-(oxan-2-ylmethylamino)propyl]aniline.
What is the SMILES notation for 3-[3-(oxan-2-ylmethylamino)propyl]aniline?
The canonical SMILES for 3-[3-(oxan-2-ylmethylamino)propyl]aniline is Nc1cccc(CCCNCC2CCCCO2)c1.
What is the InChIKey of 3-[3-(oxan-2-ylmethylamino)propyl]aniline?
The InChIKey is ZHQWDNCRUHHLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O/c16-14-7-3-5-13(11-14)6-4-9-17-12-15-8-1-2-10-18-15/h3,5,7,11,15,17H,1-2,4,6,8-10,12,16H2.
What are the key properties of 3-[3-(oxan-2-ylmethylamino)propyl]aniline?
3-[3-(oxan-2-ylmethylamino)propyl]aniline has a molecular weight of 248.37 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(oxan-2-ylmethylamino)propyl]aniline is sourced from PubChem (CID 115341975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).