(Z)-N-butyl-5-methoxy-N-[[(2S)-pyrrolidin-2-yl]methyl]pent-3-en-1-amine;molecular hydrogen;hydrate

C15H34N2O2 — CID 176965612

IUPAC(Z)-N-butyl-5-methoxy-N-[[(2S)-pyrrolidin-2-yl]methyl]pent-3-en-1-amine;molecular hydrogen;hydrate
SMILESCCCCN(CC/C=C\COC)C[C@@H]1CCCN1.O.[H][H]
InChIInChI=1S/C15H30N2O.H2O.H2/c1-3-4-11-17(12-6-5-7-13-18-2)14-15-9-8-10-16-15;;/h5,7,15-16H,3-4,6,8-14H2,1-2H3;1H2;1H/b7-5-;;/t15-;;/m0../s1
InChIKeyVGTACRQJRQPLAO-WDBGNIJZSA-N
MW274.45 g/mol
LogP1.85
Rot. Bonds10

About (Z)-N-butyl-5-methoxy-N-[[(2S)-pyrrolidin-2-yl]methyl]pent-3-en-1-amine;molecular hydrogen;hydrate

(Z)-N-butyl-5-methoxy-N-[[(2S)-pyrrolidin-2-yl]methyl]pent-3-en-1-amine;molecular hydrogen;hydrate (PubChem CID 176965612) has the molecular formula C15H34N2O2 and a molecular weight of 274.45 g/mol. Its IUPAC name is (Z)-N-butyl-5-methoxy-N-[[(2S)-pyrrolidin-2-yl]methyl]pent-3-en-1-amine;molecular hydrogen;hydrate.

Molecular Properties

Compound Name(Z)-N-butyl-5-methoxy-N-[[(2S)-pyrrolidin-2-yl]methyl]pent-3-en-1-amine;molecular hydrogen;hydrate
PubChem CID176965612
Molecular FormulaC15H34N2O2
Molecular Weight274.45 g/mol
Exact Mass274.26
IUPAC Name(Z)-N-butyl-5-methoxy-N-[[(2S)-pyrrolidin-2-yl]methyl]pent-3-en-1-amine;molecular hydrogen;hydrate
SMILESCCCCN(CC/C=C\COC)C[C@@H]1CCCN1.O.[H][H]
InChIInChI=1S/C15H30N2O.H2O.H2/c1-3-4-11-17(12-6-5-7-13-18-2)14-15-9-8-10-16-15;;/h5,7,15-16H,3-4,6,8-14H2,1-2H3;1H2;1H/b7-5-;;/t15-;;/m0../s1
InChIKeyVGTACRQJRQPLAO-WDBGNIJZSA-N
XLogP1.85
TPSA56.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.45
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(methoxymethyl)-1-(pyrrolidin-2-ylmethyl)-3,6-dihydro-2H-pyridine
CID 114410989
(Z)-N-butyl-5-methoxy-N-[[(2S)-pyrrolidin-2-yl]methyl]pent-3-en-1-amine
CID 176965613

Frequently Asked Questions

What is the IUPAC name of (Z)-N-butyl-5-methoxy-N-[[(2S)-pyrrolidin-2-yl]methyl]pent-3-en-1-amine;molecular hydrogen;hydrate?
The IUPAC name of (Z)-N-butyl-5-methoxy-N-[[(2S)-pyrrolidin-2-yl]methyl]pent-3-en-1-amine;molecular hydrogen;hydrate (CID 176965612) is (Z)-N-butyl-5-methoxy-N-[[(2S)-pyrrolidin-2-yl]methyl]pent-3-en-1-amine;molecular hydrogen;hydrate.
What is the SMILES notation for (Z)-N-butyl-5-methoxy-N-[[(2S)-pyrrolidin-2-yl]methyl]pent-3-en-1-amine;molecular hydrogen;hydrate?
The canonical SMILES for (Z)-N-butyl-5-methoxy-N-[[(2S)-pyrrolidin-2-yl]methyl]pent-3-en-1-amine;molecular hydrogen;hydrate is CCCCN(CC/C=C\COC)C[C@@H]1CCCN1.O.[H][H].
What is the InChIKey of (Z)-N-butyl-5-methoxy-N-[[(2S)-pyrrolidin-2-yl]methyl]pent-3-en-1-amine;molecular hydrogen;hydrate?
The InChIKey is VGTACRQJRQPLAO-WDBGNIJZSA-N. The full InChI is InChI=1S/C15H30N2O.H2O.H2/c1-3-4-11-17(12-6-5-7-13-18-2)14-15-9-8-10-16-15;;/h5,7,15-16H,3-4,6,8-14H2,1-2H3;1H2;1H/b7-5-;;/t15-;;/m0../s1.
What are the key properties of (Z)-N-butyl-5-methoxy-N-[[(2S)-pyrrolidin-2-yl]methyl]pent-3-en-1-amine;molecular hydrogen;hydrate?
(Z)-N-butyl-5-methoxy-N-[[(2S)-pyrrolidin-2-yl]methyl]pent-3-en-1-amine;molecular hydrogen;hydrate has a molecular weight of 274.45 g/mol, XLogP of 1.85, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-butyl-5-methoxy-N-[[(2S)-pyrrolidin-2-yl]methyl]pent-3-en-1-amine;molecular hydrogen;hydrate is sourced from PubChem (CID 176965612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).