3-[4-[(dimethylamino)methyl]piperidin-1-yl]-5-propoxyaniline

C17H29N3O — CID 80739834

IUPAC3-[4-[(dimethylamino)methyl]piperidin-1-yl]-5-propoxyaniline
SMILESCCCOc1cc(N)cc(N2CCC(CN(C)C)CC2)c1
InChIInChI=1S/C17H29N3O/c1-4-9-21-17-11-15(18)10-16(12-17)20-7-5-14(6-8-20)13-19(2)3/h10-12,14H,4-9,13,18H2,1-3H3
InChIKeyJJZYXURGXQZGKZ-UHFFFAOYSA-N
MW291.44 g/mol
LogP2.84
Rot. Bonds6

About 3-[4-[(dimethylamino)methyl]piperidin-1-yl]-5-propoxyaniline

3-[4-[(dimethylamino)methyl]piperidin-1-yl]-5-propoxyaniline (PubChem CID 80739834) has the molecular formula C17H29N3O and a molecular weight of 291.44 g/mol. Its IUPAC name is 3-[4-[(dimethylamino)methyl]piperidin-1-yl]-5-propoxyaniline.

Molecular Properties

Compound Name3-[4-[(dimethylamino)methyl]piperidin-1-yl]-5-propoxyaniline
PubChem CID80739834
Molecular FormulaC17H29N3O
Molecular Weight291.44 g/mol
Exact Mass291.23
IUPAC Name3-[4-[(dimethylamino)methyl]piperidin-1-yl]-5-propoxyaniline
SMILESCCCOc1cc(N)cc(N2CCC(CN(C)C)CC2)c1
InChIInChI=1S/C17H29N3O/c1-4-9-21-17-11-15(18)10-16(12-17)20-7-5-14(6-8-20)13-19(2)3/h10-12,14H,4-9,13,18H2,1-3H3
InChIKeyJJZYXURGXQZGKZ-UHFFFAOYSA-N
XLogP2.84
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[4-[(dimethylamino)methyl]piperidin-1-yl]-5-propoxyaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-amino-5-propoxyphenyl)-N,N-dimethylpiperidin-4-amine
CID 80730032
3-(4-ethoxypiperidin-1-yl)-5-propoxyaniline
CID 80731611
3-(4-methylazepan-1-yl)-5-propoxyaniline
CID 80735346
3-(4-cyclopropylpiperazin-1-yl)-5-propoxyaniline
CID 80727202
1-(3-amino-5-propoxyphenyl)piperidine-4-carboxamide
CID 80725596
3-ethoxy-5-(4-ethylpiperidin-1-yl)aniline
CID 80731205
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-propoxyaniline
CID 80725023
1-(3-amino-5-propoxyphenyl)pyrrolidine-3,4-diol
CID 106667631
3-(4,4-diethylpiperidin-1-yl)-5-propoxyaniline
CID 80740038
[1-(3-amino-5-propoxyphenyl)piperidin-3-yl]methanol
CID 80731187
3-(3-methoxy-4-methylpiperidin-1-yl)-5-propoxyaniline
CID 102955686
3-ethoxy-5-(4-propan-2-ylpiperidin-1-yl)aniline
CID 103505085

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(dimethylamino)methyl]piperidin-1-yl]-5-propoxyaniline?
The IUPAC name of 3-[4-[(dimethylamino)methyl]piperidin-1-yl]-5-propoxyaniline (CID 80739834) is 3-[4-[(dimethylamino)methyl]piperidin-1-yl]-5-propoxyaniline.
What is the SMILES notation for 3-[4-[(dimethylamino)methyl]piperidin-1-yl]-5-propoxyaniline?
The canonical SMILES for 3-[4-[(dimethylamino)methyl]piperidin-1-yl]-5-propoxyaniline is CCCOc1cc(N)cc(N2CCC(CN(C)C)CC2)c1.
What is the InChIKey of 3-[4-[(dimethylamino)methyl]piperidin-1-yl]-5-propoxyaniline?
The InChIKey is JJZYXURGXQZGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O/c1-4-9-21-17-11-15(18)10-16(12-17)20-7-5-14(6-8-20)13-19(2)3/h10-12,14H,4-9,13,18H2,1-3H3.
What are the key properties of 3-[4-[(dimethylamino)methyl]piperidin-1-yl]-5-propoxyaniline?
3-[4-[(dimethylamino)methyl]piperidin-1-yl]-5-propoxyaniline has a molecular weight of 291.44 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(dimethylamino)methyl]piperidin-1-yl]-5-propoxyaniline is sourced from PubChem (CID 80739834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).