(2S)-2-methanimidoyl-N,N-dimethylbutan-1-amine;dihydrochloride

C7H18Cl2N2 — CID 174435575

IUPAC(2S)-2-methanimidoyl-N,N-dimethylbutan-1-amine;dihydrochloride
SMILESCl.Cl.[H]/N=C/[C@@H](CC)CN(C)C
InChIInChI=1S/C7H16N2.2ClH/c1-4-7(5-8)6-9(2)3;;/h5,7-8H,4,6H2,1-3H3;2*1H/b8-5+;;/t7-;;/m1../s1
InChIKeyTXNQGMAMINPXEW-MFRAGEETSA-N
MW201.14 g/mol
LogP2.07
Rot. Bonds4

About (2S)-2-methanimidoyl-N,N-dimethylbutan-1-amine;dihydrochloride

(2S)-2-methanimidoyl-N,N-dimethylbutan-1-amine;dihydrochloride (PubChem CID 174435575) has the molecular formula C7H18Cl2N2 and a molecular weight of 201.14 g/mol. Its IUPAC name is (2S)-2-methanimidoyl-N,N-dimethylbutan-1-amine;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-methanimidoyl-N,N-dimethylbutan-1-amine;dihydrochloride
PubChem CID174435575
Molecular FormulaC7H18Cl2N2
Molecular Weight201.14 g/mol
Exact Mass200.08
IUPAC Name(2S)-2-methanimidoyl-N,N-dimethylbutan-1-amine;dihydrochloride
SMILESCl.Cl.[H]/N=C/[C@@H](CC)CN(C)C
InChIInChI=1S/C7H16N2.2ClH/c1-4-7(5-8)6-9(2)3;;/h5,7-8H,4,6H2,1-3H3;2*1H/b8-5+;;/t7-;;/m1../s1
InChIKeyTXNQGMAMINPXEW-MFRAGEETSA-N
XLogP2.07
TPSA27.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.14
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-methanimidoyl-N,N-dimethylbutan-1-amine;dihydrochloride?
The IUPAC name of (2S)-2-methanimidoyl-N,N-dimethylbutan-1-amine;dihydrochloride (CID 174435575) is (2S)-2-methanimidoyl-N,N-dimethylbutan-1-amine;dihydrochloride.
What is the SMILES notation for (2S)-2-methanimidoyl-N,N-dimethylbutan-1-amine;dihydrochloride?
The canonical SMILES for (2S)-2-methanimidoyl-N,N-dimethylbutan-1-amine;dihydrochloride is Cl.Cl.[H]/N=C/[C@@H](CC)CN(C)C.
What is the InChIKey of (2S)-2-methanimidoyl-N,N-dimethylbutan-1-amine;dihydrochloride?
The InChIKey is TXNQGMAMINPXEW-MFRAGEETSA-N. The full InChI is InChI=1S/C7H16N2.2ClH/c1-4-7(5-8)6-9(2)3;;/h5,7-8H,4,6H2,1-3H3;2*1H/b8-5+;;/t7-;;/m1../s1.
What are the key properties of (2S)-2-methanimidoyl-N,N-dimethylbutan-1-amine;dihydrochloride?
(2S)-2-methanimidoyl-N,N-dimethylbutan-1-amine;dihydrochloride has a molecular weight of 201.14 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methanimidoyl-N,N-dimethylbutan-1-amine;dihydrochloride is sourced from PubChem (CID 174435575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).