(E)-N-[(1-methylpiperidin-3-yl)methyl]but-2-en-1-amine

C11H22N2 — CID 107898888

IUPAC(E)-N-[(1-methylpiperidin-3-yl)methyl]but-2-en-1-amine
SMILESC/C=C/CNCC1CCCN(C)C1
InChIInChI=1S/C11H22N2/c1-3-4-7-12-9-11-6-5-8-13(2)10-11/h3-4,11-12H,5-10H2,1-2H3/b4-3+
InChIKeyYVMXMQPGDWIBOO-ONEGZZNKSA-N
MW182.31 g/mol
LogP1.49
Rot. Bonds4

About (E)-N-[(1-methylpiperidin-3-yl)methyl]but-2-en-1-amine

(E)-N-[(1-methylpiperidin-3-yl)methyl]but-2-en-1-amine (PubChem CID 107898888) has the molecular formula C11H22N2 and a molecular weight of 182.31 g/mol. Its IUPAC name is (E)-N-[(1-methylpiperidin-3-yl)methyl]but-2-en-1-amine.

Molecular Properties

Compound Name(E)-N-[(1-methylpiperidin-3-yl)methyl]but-2-en-1-amine
PubChem CID107898888
Molecular FormulaC11H22N2
Molecular Weight182.31 g/mol
Exact Mass182.18
IUPAC Name(E)-N-[(1-methylpiperidin-3-yl)methyl]but-2-en-1-amine
SMILESC/C=C/CNCC1CCCN(C)C1
InChIInChI=1S/C11H22N2/c1-3-4-7-12-9-11-6-5-8-13(2)10-11/h3-4,11-12H,5-10H2,1-2H3/b4-3+
InChIKeyYVMXMQPGDWIBOO-ONEGZZNKSA-N
XLogP1.49
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[(1-methylpiperidin-4-yl)methyl]but-2-en-1-amine
CID 107898886
1-(1-methylpiperidin-3-yl)-N-[(1-methylpyrrolidin-3-yl)methyl]methanamine
CID 62659433
(E)-N-[(1-methylpyrrolidin-2-yl)methyl]but-2-en-1-amine
CID 106025065
methyl 2-methyl-4-[(1-methylpiperidin-3-yl)methylamino]but-2-enoate
CID 103244427
N-methyl-4-[(1-methylpiperidin-3-yl)methylamino]butanamide
CID 63892274
3-chloro-N-[(1-methylpiperidin-3-yl)methyl]propan-1-amine
CID 115215684
3-[(1-methylpiperidin-3-yl)methylamino]-N-propylpropanamide
CID 62659462
[1-[[(1-methylpiperidin-3-yl)methylamino]methyl]cyclopentyl]methanol
CID 113293535
N-[(1-but-2-enylpiperidin-3-yl)methyl]ethanamine
CID 77010197
2-[[(1-methylpiperidin-3-yl)methylamino]methyl]cyclohexan-1-ol
CID 64929004
2,2-difluoro-3-[(1-methylpiperidin-3-yl)methylamino]propan-1-ol
CID 106172829
N-[(1-methylpiperidin-3-yl)methyl]pent-3-yn-1-amine
CID 104806624

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1-methylpiperidin-3-yl)methyl]but-2-en-1-amine?
The IUPAC name of (E)-N-[(1-methylpiperidin-3-yl)methyl]but-2-en-1-amine (CID 107898888) is (E)-N-[(1-methylpiperidin-3-yl)methyl]but-2-en-1-amine.
What is the SMILES notation for (E)-N-[(1-methylpiperidin-3-yl)methyl]but-2-en-1-amine?
The canonical SMILES for (E)-N-[(1-methylpiperidin-3-yl)methyl]but-2-en-1-amine is C/C=C/CNCC1CCCN(C)C1.
What is the InChIKey of (E)-N-[(1-methylpiperidin-3-yl)methyl]but-2-en-1-amine?
The InChIKey is YVMXMQPGDWIBOO-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H22N2/c1-3-4-7-12-9-11-6-5-8-13(2)10-11/h3-4,11-12H,5-10H2,1-2H3/b4-3+.
What are the key properties of (E)-N-[(1-methylpiperidin-3-yl)methyl]but-2-en-1-amine?
(E)-N-[(1-methylpiperidin-3-yl)methyl]but-2-en-1-amine has a molecular weight of 182.31 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1-methylpiperidin-3-yl)methyl]but-2-en-1-amine is sourced from PubChem (CID 107898888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).