(2S)-N-[(E)-hept-3-en-4-yl]-2-(methoxymethyl)pyrrolidin-1-amine

C13H26N2O — CID 10521636

IUPAC(2S)-N-[(E)-hept-3-en-4-yl]-2-(methoxymethyl)pyrrolidin-1-amine
SMILESCC/C=C(\CCC)NN1CCC[C@H]1COC
InChIInChI=1S/C13H26N2O/c1-4-7-12(8-5-2)14-15-10-6-9-13(15)11-16-3/h7,13-14H,4-6,8-11H2,1-3H3/b12-7+/t13-/m0/s1
InChIKeyCDXCJBCOJKGJDR-WHGQRRHOSA-N
MW226.36 g/mol
LogP2.70
Rot. Bonds7

About (2S)-N-[(E)-hept-3-en-4-yl]-2-(methoxymethyl)pyrrolidin-1-amine

(2S)-N-[(E)-hept-3-en-4-yl]-2-(methoxymethyl)pyrrolidin-1-amine (PubChem CID 10521636) has the molecular formula C13H26N2O and a molecular weight of 226.36 g/mol. Its IUPAC name is (2S)-N-[(E)-hept-3-en-4-yl]-2-(methoxymethyl)pyrrolidin-1-amine.

Molecular Properties

Compound Name(2S)-N-[(E)-hept-3-en-4-yl]-2-(methoxymethyl)pyrrolidin-1-amine
PubChem CID10521636
Molecular FormulaC13H26N2O
Molecular Weight226.36 g/mol
Exact Mass226.20
IUPAC Name(2S)-N-[(E)-hept-3-en-4-yl]-2-(methoxymethyl)pyrrolidin-1-amine
SMILESCC/C=C(\CCC)NN1CCC[C@H]1COC
InChIInChI=1S/C13H26N2O/c1-4-7-12(8-5-2)14-15-10-6-9-13(15)11-16-3/h7,13-14H,4-6,8-11H2,1-3H3/b12-7+/t13-/m0/s1
InChIKeyCDXCJBCOJKGJDR-WHGQRRHOSA-N
XLogP2.70
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(E)-hept-3-en-4-yl]-2-(methoxymethyl)pyrrolidin-1-amine?
The IUPAC name of (2S)-N-[(E)-hept-3-en-4-yl]-2-(methoxymethyl)pyrrolidin-1-amine (CID 10521636) is (2S)-N-[(E)-hept-3-en-4-yl]-2-(methoxymethyl)pyrrolidin-1-amine.
What is the SMILES notation for (2S)-N-[(E)-hept-3-en-4-yl]-2-(methoxymethyl)pyrrolidin-1-amine?
The canonical SMILES for (2S)-N-[(E)-hept-3-en-4-yl]-2-(methoxymethyl)pyrrolidin-1-amine is CC/C=C(\CCC)NN1CCC[C@H]1COC.
What is the InChIKey of (2S)-N-[(E)-hept-3-en-4-yl]-2-(methoxymethyl)pyrrolidin-1-amine?
The InChIKey is CDXCJBCOJKGJDR-WHGQRRHOSA-N. The full InChI is InChI=1S/C13H26N2O/c1-4-7-12(8-5-2)14-15-10-6-9-13(15)11-16-3/h7,13-14H,4-6,8-11H2,1-3H3/b12-7+/t13-/m0/s1.
What are the key properties of (2S)-N-[(E)-hept-3-en-4-yl]-2-(methoxymethyl)pyrrolidin-1-amine?
(2S)-N-[(E)-hept-3-en-4-yl]-2-(methoxymethyl)pyrrolidin-1-amine has a molecular weight of 226.36 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(E)-hept-3-en-4-yl]-2-(methoxymethyl)pyrrolidin-1-amine is sourced from PubChem (CID 10521636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).