(2S)-3-methyl-N-prop-2-enyl-1-pyrrolidin-1-ylbutan-2-amine;dihydrochloride

C12H26Cl2N2 — CID 44890923

IUPAC(2S)-3-methyl-N-prop-2-enyl-1-pyrrolidin-1-ylbutan-2-amine;dihydrochloride
SMILESC=CCN[C@H](CN1CCCC1)C(C)C.Cl.Cl
InChIInChI=1S/C12H24N2.2ClH/c1-4-7-13-12(11(2)3)10-14-8-5-6-9-14;;/h4,11-13H,1,5-10H2,2-3H3;2*1H/t12-;;/m1../s1
InChIKeyJBQLAJNATRLZTM-CURYUGHLSA-N
MW269.26 g/mol
LogP2.73
Rot. Bonds6

About (2S)-3-methyl-N-prop-2-enyl-1-pyrrolidin-1-ylbutan-2-amine;dihydrochloride

(2S)-3-methyl-N-prop-2-enyl-1-pyrrolidin-1-ylbutan-2-amine;dihydrochloride (PubChem CID 44890923) has the molecular formula C12H26Cl2N2 and a molecular weight of 269.26 g/mol. Its IUPAC name is (2S)-3-methyl-N-prop-2-enyl-1-pyrrolidin-1-ylbutan-2-amine;dihydrochloride.

Molecular Properties

Compound Name(2S)-3-methyl-N-prop-2-enyl-1-pyrrolidin-1-ylbutan-2-amine;dihydrochloride
PubChem CID44890923
Molecular FormulaC12H26Cl2N2
Molecular Weight269.26 g/mol
Exact Mass268.15
IUPAC Name(2S)-3-methyl-N-prop-2-enyl-1-pyrrolidin-1-ylbutan-2-amine;dihydrochloride
SMILESC=CCN[C@H](CN1CCCC1)C(C)C.Cl.Cl
InChIInChI=1S/C12H24N2.2ClH/c1-4-7-13-12(11(2)3)10-14-8-5-6-9-14;;/h4,11-13H,1,5-10H2,2-3H3;2*1H/t12-;;/m1../s1
InChIKeyJBQLAJNATRLZTM-CURYUGHLSA-N
XLogP2.73
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-iodo-3-methyl-N-prop-2-enylbutan-2-amine
CID 107859441
(2S)-3-methyl-N-propan-2-yl-1-pyrrolidin-1-ylbutan-2-amine
CID 54557324
2-methyl-N-prop-2-enylpentan-3-amine
CID 43755389
N-prop-2-enylpropan-2-amine
CID 159979595
N-prop-2-enylpropan-2-amine
CID 520711
2-methyl-N-[(2R)-3-methyl-1-pyrrolidin-1-ylbutan-2-yl]propanamide
CID 167386314
2-methyl-N-[(2S)-3-methyl-1-pyrrolidin-1-ylbutan-2-yl]propanamide
CID 167386473
N-(1-pyrrolidin-1-ylpropan-2-yl)but-3-en-2-amine
CID 107906758
N-(2-methyl-3-pyrrolidin-1-ylpropyl)-2-(prop-2-enylamino)acetamide
CID 79278573
4-methyl-5-pyrrolidin-1-ylpent-1-en-3-one
CID 90939236
N-(2-methyl-3-piperidin-1-ylpropyl)-2-(prop-2-enylamino)acetamide
CID 79277951
N-[(2S)-1-(azetidin-1-yl)-3-methylbutan-2-yl]-2-methylpropanamide
CID 167034979

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-N-prop-2-enyl-1-pyrrolidin-1-ylbutan-2-amine;dihydrochloride?
The IUPAC name of (2S)-3-methyl-N-prop-2-enyl-1-pyrrolidin-1-ylbutan-2-amine;dihydrochloride (CID 44890923) is (2S)-3-methyl-N-prop-2-enyl-1-pyrrolidin-1-ylbutan-2-amine;dihydrochloride.
What is the SMILES notation for (2S)-3-methyl-N-prop-2-enyl-1-pyrrolidin-1-ylbutan-2-amine;dihydrochloride?
The canonical SMILES for (2S)-3-methyl-N-prop-2-enyl-1-pyrrolidin-1-ylbutan-2-amine;dihydrochloride is C=CCN[C@H](CN1CCCC1)C(C)C.Cl.Cl.
What is the InChIKey of (2S)-3-methyl-N-prop-2-enyl-1-pyrrolidin-1-ylbutan-2-amine;dihydrochloride?
The InChIKey is JBQLAJNATRLZTM-CURYUGHLSA-N. The full InChI is InChI=1S/C12H24N2.2ClH/c1-4-7-13-12(11(2)3)10-14-8-5-6-9-14;;/h4,11-13H,1,5-10H2,2-3H3;2*1H/t12-;;/m1../s1.
What are the key properties of (2S)-3-methyl-N-prop-2-enyl-1-pyrrolidin-1-ylbutan-2-amine;dihydrochloride?
(2S)-3-methyl-N-prop-2-enyl-1-pyrrolidin-1-ylbutan-2-amine;dihydrochloride has a molecular weight of 269.26 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-N-prop-2-enyl-1-pyrrolidin-1-ylbutan-2-amine;dihydrochloride is sourced from PubChem (CID 44890923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).