3-[(3-chlorophenyl)methyl-methylamino]-2-methylpropanimidamide

C12H18ClN3 — CID 61417021

IUPAC3-[(3-chlorophenyl)methyl-methylamino]-2-methylpropanimidamide
SMILES[H]/N=C(\N)C(C)CN(C)Cc1cccc(Cl)c1
InChIInChI=1S/C12H18ClN3/c1-9(12(14)15)7-16(2)8-10-4-3-5-11(13)6-10/h3-6,9H,7-8H2,1-2H3,(H3,14,15)
InChIKeyALLLKOLEIQSIMI-UHFFFAOYSA-N
MW239.75 g/mol
LogP2.34
Rot. Bonds5

About 3-[(3-chlorophenyl)methyl-methylamino]-2-methylpropanimidamide

3-[(3-chlorophenyl)methyl-methylamino]-2-methylpropanimidamide (PubChem CID 61417021) has the molecular formula C12H18ClN3 and a molecular weight of 239.75 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)methyl-methylamino]-2-methylpropanimidamide.

Molecular Properties

Compound Name3-[(3-chlorophenyl)methyl-methylamino]-2-methylpropanimidamide
PubChem CID61417021
Molecular FormulaC12H18ClN3
Molecular Weight239.75 g/mol
Exact Mass239.12
IUPAC Name3-[(3-chlorophenyl)methyl-methylamino]-2-methylpropanimidamide
SMILES[H]/N=C(\N)C(C)CN(C)Cc1cccc(Cl)c1
InChIInChI=1S/C12H18ClN3/c1-9(12(14)15)7-16(2)8-10-4-3-5-11(13)6-10/h3-6,9H,7-8H2,1-2H3,(H3,14,15)
InChIKeyALLLKOLEIQSIMI-UHFFFAOYSA-N
XLogP2.34
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

1-N-[(3-chlorophenyl)methyl]-1-N,3-dimethylbutane-1,2-diamine
CID 61417455
(2R)-1-[(3-chlorophenyl)methyl-methylamino]butan-2-ol
CID 111487359
1-N-[(3-chlorophenyl)methyl]-1-N-methylbutane-1,2-diamine
CID 61416986
N'-[(3-chlorophenyl)methyl]-N'-methyl-2-propylpropane-1,3-diamine
CID 65232580
3-[[2-ethylbutyl(methyl)amino]methyl]benzenecarboximidamide
CID 82926171
2-methyl-3-[methyl(2-thiophen-2-ylethyl)amino]propanimidamide
CID 63774361
1-N-[(3-chlorophenyl)methyl]-1-N-methylbutane-1,3-diamine;dihydrochloride
CID 50988303
1-[(3-chlorophenyl)methyl-methylamino]-3-methylbutan-2-one
CID 79395557
4-[(3-chlorophenyl)methyl-methylamino]-3-hydroxybutanoic acid
CID 82776807
4-chloro-2-[(3-chlorophenyl)methyl-methylamino]benzenecarboximidamide
CID 63093863
1-N-[(3-chlorophenyl)methyl]-1-N,2,2-trimethylbutane-1,3-diamine
CID 66452340
3-[[(3-chlorophenyl)methyl-methylamino]methyl]-N'-hydroxybenzenecarboximidamide
CID 76903702

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenyl)methyl-methylamino]-2-methylpropanimidamide?
The IUPAC name of 3-[(3-chlorophenyl)methyl-methylamino]-2-methylpropanimidamide (CID 61417021) is 3-[(3-chlorophenyl)methyl-methylamino]-2-methylpropanimidamide.
What is the SMILES notation for 3-[(3-chlorophenyl)methyl-methylamino]-2-methylpropanimidamide?
The canonical SMILES for 3-[(3-chlorophenyl)methyl-methylamino]-2-methylpropanimidamide is [H]/N=C(\N)C(C)CN(C)Cc1cccc(Cl)c1.
What is the InChIKey of 3-[(3-chlorophenyl)methyl-methylamino]-2-methylpropanimidamide?
The InChIKey is ALLLKOLEIQSIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3/c1-9(12(14)15)7-16(2)8-10-4-3-5-11(13)6-10/h3-6,9H,7-8H2,1-2H3,(H3,14,15).
What are the key properties of 3-[(3-chlorophenyl)methyl-methylamino]-2-methylpropanimidamide?
3-[(3-chlorophenyl)methyl-methylamino]-2-methylpropanimidamide has a molecular weight of 239.75 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenyl)methyl-methylamino]-2-methylpropanimidamide is sourced from PubChem (CID 61417021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).