(2S)-2-(methoxymethyl)-N-(5-methylcyclohexa-1,5-dien-1-yl)pyrrolidin-1-amine

C13H22N2O — CID 15968905

IUPAC(2S)-2-(methoxymethyl)-N-(5-methylcyclohexa-1,5-dien-1-yl)pyrrolidin-1-amine
SMILESCOC[C@@H]1CCCN1NC1=CCCC(C)=C1
InChIInChI=1S/C13H22N2O/c1-11-5-3-6-12(9-11)14-15-8-4-7-13(15)10-16-2/h6,9,13-14H,3-5,7-8,10H2,1-2H3/t13-/m0/s1
InChIKeyJYGLSGOTVNUTSE-ZDUSSCGKSA-N
MW222.33 g/mol
LogP2.23
Rot. Bonds4

About (2S)-2-(methoxymethyl)-N-(5-methylcyclohexa-1,5-dien-1-yl)pyrrolidin-1-amine

(2S)-2-(methoxymethyl)-N-(5-methylcyclohexa-1,5-dien-1-yl)pyrrolidin-1-amine (PubChem CID 15968905) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is (2S)-2-(methoxymethyl)-N-(5-methylcyclohexa-1,5-dien-1-yl)pyrrolidin-1-amine.

Molecular Properties

Compound Name(2S)-2-(methoxymethyl)-N-(5-methylcyclohexa-1,5-dien-1-yl)pyrrolidin-1-amine
PubChem CID15968905
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name(2S)-2-(methoxymethyl)-N-(5-methylcyclohexa-1,5-dien-1-yl)pyrrolidin-1-amine
SMILESCOC[C@@H]1CCCN1NC1=CCCC(C)=C1
InChIInChI=1S/C13H22N2O/c1-11-5-3-6-12(9-11)14-15-8-4-7-13(15)10-16-2/h6,9,13-14H,3-5,7-8,10H2,1-2H3/t13-/m0/s1
InChIKeyJYGLSGOTVNUTSE-ZDUSSCGKSA-N
XLogP2.23
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Lithium cyclohexa-1,5-dien-1-yl-[2-(methoxymethyl)pyrrolidin-1-yl]azanide
CID 134976056
(2S)-N-(cyclohexen-1-yl)-2-(methoxymethyl)pyrrolidin-1-amine
CID 10520541
(2R)-N-(cyclohexen-1-yl)-2-(methoxymethyl)pyrrolidin-1-amine
CID 90912074
(2S)-N-[(E)-hept-3-en-4-yl]-2-(methoxymethyl)pyrrolidin-1-amine
CID 10521636
lithium [(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-(5-methylcyclohexa-1,5-dien-1-yl)azanide
CID 23691350
N-cyclohexa-1,5-dien-1-yl-2-(methoxymethyl)pyrrolidin-1-amine
CID 134976057

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methoxymethyl)-N-(5-methylcyclohexa-1,5-dien-1-yl)pyrrolidin-1-amine?
The IUPAC name of (2S)-2-(methoxymethyl)-N-(5-methylcyclohexa-1,5-dien-1-yl)pyrrolidin-1-amine (CID 15968905) is (2S)-2-(methoxymethyl)-N-(5-methylcyclohexa-1,5-dien-1-yl)pyrrolidin-1-amine.
What is the SMILES notation for (2S)-2-(methoxymethyl)-N-(5-methylcyclohexa-1,5-dien-1-yl)pyrrolidin-1-amine?
The canonical SMILES for (2S)-2-(methoxymethyl)-N-(5-methylcyclohexa-1,5-dien-1-yl)pyrrolidin-1-amine is COC[C@@H]1CCCN1NC1=CCCC(C)=C1.
What is the InChIKey of (2S)-2-(methoxymethyl)-N-(5-methylcyclohexa-1,5-dien-1-yl)pyrrolidin-1-amine?
The InChIKey is JYGLSGOTVNUTSE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H22N2O/c1-11-5-3-6-12(9-11)14-15-8-4-7-13(15)10-16-2/h6,9,13-14H,3-5,7-8,10H2,1-2H3/t13-/m0/s1.
What are the key properties of (2S)-2-(methoxymethyl)-N-(5-methylcyclohexa-1,5-dien-1-yl)pyrrolidin-1-amine?
(2S)-2-(methoxymethyl)-N-(5-methylcyclohexa-1,5-dien-1-yl)pyrrolidin-1-amine has a molecular weight of 222.33 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(methoxymethyl)-N-(5-methylcyclohexa-1,5-dien-1-yl)pyrrolidin-1-amine is sourced from PubChem (CID 15968905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).