2-methyl-1-pyrrolidin-1-ylbutan-1-imine;dihydrochloride

C9H20Cl2N2 — CID 68787392

IUPAC2-methyl-1-pyrrolidin-1-ylbutan-1-imine;dihydrochloride
SMILESCl.Cl.[H]/N=C(\C(C)CC)N1CCCC1
InChIInChI=1S/C9H18N2.2ClH/c1-3-8(2)9(10)11-6-4-5-7-11;;/h8,10H,3-7H2,1-2H3;2*1H/b10-9+;;
InChIKeyKTWKESYDKGNHAS-TTWKNDKESA-N
MW227.18 g/mol
LogP2.95
Rot. Bonds2

About 2-methyl-1-pyrrolidin-1-ylbutan-1-imine;dihydrochloride

2-methyl-1-pyrrolidin-1-ylbutan-1-imine;dihydrochloride (PubChem CID 68787392) has the molecular formula C9H20Cl2N2 and a molecular weight of 227.18 g/mol. Its IUPAC name is 2-methyl-1-pyrrolidin-1-ylbutan-1-imine;dihydrochloride.

Molecular Properties

Compound Name2-methyl-1-pyrrolidin-1-ylbutan-1-imine;dihydrochloride
PubChem CID68787392
Molecular FormulaC9H20Cl2N2
Molecular Weight227.18 g/mol
Exact Mass226.10
IUPAC Name2-methyl-1-pyrrolidin-1-ylbutan-1-imine;dihydrochloride
SMILESCl.Cl.[H]/N=C(\C(C)CC)N1CCCC1
InChIInChI=1S/C9H18N2.2ClH/c1-3-8(2)9(10)11-6-4-5-7-11;;/h8,10H,3-7H2,1-2H3;2*1H/b10-9+;;
InChIKeyKTWKESYDKGNHAS-TTWKNDKESA-N
XLogP2.95
TPSA27.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.18
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-3,3-dimethyl-1-piperidin-1-ylbutan-1-imine
CID 116732450
N-ethyl-1-imino-4-methyl-1-(3-methylpiperidin-1-yl)pentan-2-amine
CID 123932166
1-(azepan-1-yl)-2-bromopropane-1,3-diimine
CID 90702658
2-methyl-N-(1-oxo-1-piperidin-1-ylpropan-2-yl)butanamide
CID 110280633
(2R)-2-pyrrolidin-1-ylbutanimidamide
CID 156896295
N-(3-amino-3-imino-2-methylpropyl)piperidine-1-carboxamide
CID 79155299
ethane;1-piperidin-1-ylethanimine
CID 142132316
1-(aziridin-1-yl)-2-methylbutan-1-one
CID 131176339
1-(4-butan-2-ylpiperazin-1-yl)ethanimine
CID 63173602
N-butan-2-ylpyrrolidine-1-carboxamide
CID 17217776
3-imino-4-methylhexan-2-one
CID 174544860
N-(piperidine-1-carboximidoyl)piperidine-1-carboximidamide;hydrochloride
CID 176545255

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-pyrrolidin-1-ylbutan-1-imine;dihydrochloride?
The IUPAC name of 2-methyl-1-pyrrolidin-1-ylbutan-1-imine;dihydrochloride (CID 68787392) is 2-methyl-1-pyrrolidin-1-ylbutan-1-imine;dihydrochloride.
What is the SMILES notation for 2-methyl-1-pyrrolidin-1-ylbutan-1-imine;dihydrochloride?
The canonical SMILES for 2-methyl-1-pyrrolidin-1-ylbutan-1-imine;dihydrochloride is Cl.Cl.[H]/N=C(\C(C)CC)N1CCCC1.
What is the InChIKey of 2-methyl-1-pyrrolidin-1-ylbutan-1-imine;dihydrochloride?
The InChIKey is KTWKESYDKGNHAS-TTWKNDKESA-N. The full InChI is InChI=1S/C9H18N2.2ClH/c1-3-8(2)9(10)11-6-4-5-7-11;;/h8,10H,3-7H2,1-2H3;2*1H/b10-9+;;.
What are the key properties of 2-methyl-1-pyrrolidin-1-ylbutan-1-imine;dihydrochloride?
2-methyl-1-pyrrolidin-1-ylbutan-1-imine;dihydrochloride has a molecular weight of 227.18 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-pyrrolidin-1-ylbutan-1-imine;dihydrochloride is sourced from PubChem (CID 68787392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).