2-[4-[[(4-ethylcyclohexa-1,3-dien-1-yl)methylamino]methyl]piperidin-1-yl]ethanol

C17H30N2O — CID 178016852

IUPAC2-[4-[[(4-ethylcyclohexa-1,3-dien-1-yl)methylamino]methyl]piperidin-1-yl]ethanol
SMILESCCC1=CC=C(CNCC2CCN(CCO)CC2)CC1
InChIInChI=1S/C17H30N2O/c1-2-15-3-5-16(6-4-15)13-18-14-17-7-9-19(10-8-17)11-12-20/h3,5,17-18,20H,2,4,6-14H2,1H3
InChIKeyOTUMQRQSKDMMNU-UHFFFAOYSA-N
MW278.44 g/mol
LogP2.34
Rot. Bonds7

About 2-[4-[[(4-ethylcyclohexa-1,3-dien-1-yl)methylamino]methyl]piperidin-1-yl]ethanol

2-[4-[[(4-ethylcyclohexa-1,3-dien-1-yl)methylamino]methyl]piperidin-1-yl]ethanol (PubChem CID 178016852) has the molecular formula C17H30N2O and a molecular weight of 278.44 g/mol. Its IUPAC name is 2-[4-[[(4-ethylcyclohexa-1,3-dien-1-yl)methylamino]methyl]piperidin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[[(4-ethylcyclohexa-1,3-dien-1-yl)methylamino]methyl]piperidin-1-yl]ethanol
PubChem CID178016852
Molecular FormulaC17H30N2O
Molecular Weight278.44 g/mol
Exact Mass278.24
IUPAC Name2-[4-[[(4-ethylcyclohexa-1,3-dien-1-yl)methylamino]methyl]piperidin-1-yl]ethanol
SMILESCCC1=CC=C(CNCC2CCN(CCO)CC2)CC1
InChIInChI=1S/C17H30N2O/c1-2-15-3-5-16(6-4-15)13-18-14-17-7-9-19(10-8-17)11-12-20/h3,5,17-18,20H,2,4,6-14H2,1H3
InChIKeyOTUMQRQSKDMMNU-UHFFFAOYSA-N
XLogP2.34
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(4-ethylcyclohexa-1,3-dien-1-yl)methylamino]methyl]piperidin-1-yl]ethanol?
The IUPAC name of 2-[4-[[(4-ethylcyclohexa-1,3-dien-1-yl)methylamino]methyl]piperidin-1-yl]ethanol (CID 178016852) is 2-[4-[[(4-ethylcyclohexa-1,3-dien-1-yl)methylamino]methyl]piperidin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[[(4-ethylcyclohexa-1,3-dien-1-yl)methylamino]methyl]piperidin-1-yl]ethanol?
The canonical SMILES for 2-[4-[[(4-ethylcyclohexa-1,3-dien-1-yl)methylamino]methyl]piperidin-1-yl]ethanol is CCC1=CC=C(CNCC2CCN(CCO)CC2)CC1.
What is the InChIKey of 2-[4-[[(4-ethylcyclohexa-1,3-dien-1-yl)methylamino]methyl]piperidin-1-yl]ethanol?
The InChIKey is OTUMQRQSKDMMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O/c1-2-15-3-5-16(6-4-15)13-18-14-17-7-9-19(10-8-17)11-12-20/h3,5,17-18,20H,2,4,6-14H2,1H3.
What are the key properties of 2-[4-[[(4-ethylcyclohexa-1,3-dien-1-yl)methylamino]methyl]piperidin-1-yl]ethanol?
2-[4-[[(4-ethylcyclohexa-1,3-dien-1-yl)methylamino]methyl]piperidin-1-yl]ethanol has a molecular weight of 278.44 g/mol, XLogP of 2.34, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(4-ethylcyclohexa-1,3-dien-1-yl)methylamino]methyl]piperidin-1-yl]ethanol is sourced from PubChem (CID 178016852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).