3-piperidin-1-yl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine

C18H26N2O — CID 28657649

IUPAC3-piperidin-1-yl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine
SMILESC#CCOc1ccccc1CNCCCN1CCCCC1
InChIInChI=1S/C18H26N2O/c1-2-15-21-18-10-5-4-9-17(18)16-19-11-8-14-20-12-6-3-7-13-20/h1,4-5,9-10,19H,3,6-8,11-16H2
InChIKeyQKWVNSAHGRZRTC-UHFFFAOYSA-N
MW286.42 g/mol
LogP2.66
Rot. Bonds8

About 3-piperidin-1-yl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine

3-piperidin-1-yl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine (PubChem CID 28657649) has the molecular formula C18H26N2O and a molecular weight of 286.42 g/mol. Its IUPAC name is 3-piperidin-1-yl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine.

Molecular Properties

Compound Name3-piperidin-1-yl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine
PubChem CID28657649
Molecular FormulaC18H26N2O
Molecular Weight286.42 g/mol
Exact Mass286.20
IUPAC Name3-piperidin-1-yl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine
SMILESC#CCOc1ccccc1CNCCCN1CCCCC1
InChIInChI=1S/C18H26N2O/c1-2-15-21-18-10-5-4-9-17(18)16-19-11-8-14-20-12-6-3-7-13-20/h1,4-5,9-10,19H,3,6-8,11-16H2
InChIKeyQKWVNSAHGRZRTC-UHFFFAOYSA-N
XLogP2.66
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-propan-2-yloxyphenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 43225581
3-methylsulfonyl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine
CID 54904630
1-[(2-prop-2-ynoxyphenyl)methylamino]-3-pyrrolidin-1-ylpropan-2-ol
CID 110910791
2-cyclopentyl-N-[(2-prop-2-ynoxyphenyl)methyl]ethanamine
CID 60733626
2-ethoxy-6-[(3-piperidin-1-ylpropylamino)methyl]phenol
CID 28657450
4-imidazol-1-yl-N-[(2-prop-2-ynoxyphenyl)methyl]butan-1-amine
CID 61070537
N-[2-[(2-prop-2-ynoxyphenyl)methylamino]ethyl]methanesulfonamide
CID 28732455
2-[2-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 119109310
3-morpholin-4-yl-N-[(2-prop-2-enoxyphenyl)methyl]propan-1-amine
CID 2214046
1-(1-ethylpyrrolidin-2-yl)-N-[(2-prop-2-ynoxyphenyl)methyl]methanamine
CID 43180690
1-[(2R)-1-ethylpyrrolidin-2-yl]-N-[(2-prop-2-ynoxyphenyl)methyl]methanamine
CID 28618409
2-piperidin-1-yl-N-[(2-propan-2-yloxyphenyl)methyl]ethanamine
CID 60760080

Frequently Asked Questions

What is the IUPAC name of 3-piperidin-1-yl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine?
The IUPAC name of 3-piperidin-1-yl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine (CID 28657649) is 3-piperidin-1-yl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine.
What is the SMILES notation for 3-piperidin-1-yl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine?
The canonical SMILES for 3-piperidin-1-yl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine is C#CCOc1ccccc1CNCCCN1CCCCC1.
What is the InChIKey of 3-piperidin-1-yl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine?
The InChIKey is QKWVNSAHGRZRTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O/c1-2-15-21-18-10-5-4-9-17(18)16-19-11-8-14-20-12-6-3-7-13-20/h1,4-5,9-10,19H,3,6-8,11-16H2.
What are the key properties of 3-piperidin-1-yl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine?
3-piperidin-1-yl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine has a molecular weight of 286.42 g/mol, XLogP of 2.66, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-piperidin-1-yl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine is sourced from PubChem (CID 28657649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).