[1-(cyclohexa-1,3-dien-1-ylmethyl)pyrrolidin-2-yl]methanol

C12H19NO — CID 170423351

IUPAC[1-(cyclohexa-1,3-dien-1-ylmethyl)pyrrolidin-2-yl]methanol
SMILESOCC1CCCN1CC1=CC=CCC1
InChIInChI=1S/C12H19NO/c14-10-12-7-4-8-13(12)9-11-5-2-1-3-6-11/h1-2,5,12,14H,3-4,6-10H2
InChIKeyNEKXDVMIHZFRET-UHFFFAOYSA-N
MW193.29 g/mol
LogP1.72
Rot. Bonds3

About [1-(cyclohexa-1,3-dien-1-ylmethyl)pyrrolidin-2-yl]methanol

[1-(cyclohexa-1,3-dien-1-ylmethyl)pyrrolidin-2-yl]methanol (PubChem CID 170423351) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is [1-(cyclohexa-1,3-dien-1-ylmethyl)pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[1-(cyclohexa-1,3-dien-1-ylmethyl)pyrrolidin-2-yl]methanol
PubChem CID170423351
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name[1-(cyclohexa-1,3-dien-1-ylmethyl)pyrrolidin-2-yl]methanol
SMILESOCC1CCCN1CC1=CC=CCC1
InChIInChI=1S/C12H19NO/c14-10-12-7-4-8-13(12)9-11-5-2-1-3-6-11/h1-2,5,12,14H,3-4,6-10H2
InChIKeyNEKXDVMIHZFRET-UHFFFAOYSA-N
XLogP1.72
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [1-(cyclohexa-1,3-dien-1-ylmethyl)pyrrolidin-2-yl]methanol?
The IUPAC name of [1-(cyclohexa-1,3-dien-1-ylmethyl)pyrrolidin-2-yl]methanol (CID 170423351) is [1-(cyclohexa-1,3-dien-1-ylmethyl)pyrrolidin-2-yl]methanol.
What is the SMILES notation for [1-(cyclohexa-1,3-dien-1-ylmethyl)pyrrolidin-2-yl]methanol?
The canonical SMILES for [1-(cyclohexa-1,3-dien-1-ylmethyl)pyrrolidin-2-yl]methanol is OCC1CCCN1CC1=CC=CCC1.
What is the InChIKey of [1-(cyclohexa-1,3-dien-1-ylmethyl)pyrrolidin-2-yl]methanol?
The InChIKey is NEKXDVMIHZFRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO/c14-10-12-7-4-8-13(12)9-11-5-2-1-3-6-11/h1-2,5,12,14H,3-4,6-10H2.
What are the key properties of [1-(cyclohexa-1,3-dien-1-ylmethyl)pyrrolidin-2-yl]methanol?
[1-(cyclohexa-1,3-dien-1-ylmethyl)pyrrolidin-2-yl]methanol has a molecular weight of 193.29 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclohexa-1,3-dien-1-ylmethyl)pyrrolidin-2-yl]methanol is sourced from PubChem (CID 170423351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).