4-(aminomethyl)-N'-butan-2-ylbenzenecarboximidamide

C12H19N3 — CID 123347700

IUPAC4-(aminomethyl)-N'-butan-2-ylbenzenecarboximidamide
SMILESCCC(C)/N=C(\N)c1ccc(CN)cc1
InChIInChI=1S/C12H19N3/c1-3-9(2)15-12(14)11-6-4-10(8-13)5-7-11/h4-7,9H,3,8,13H2,1-2H3,(H2,14,15)
InChIKeyKMZIDIMJSRZKBZ-UHFFFAOYSA-N
MW205.31 g/mol
LogP1.65
Rot. Bonds4

About 4-(aminomethyl)-N'-butan-2-ylbenzenecarboximidamide

4-(aminomethyl)-N'-butan-2-ylbenzenecarboximidamide (PubChem CID 123347700) has the molecular formula C12H19N3 and a molecular weight of 205.31 g/mol. Its IUPAC name is 4-(aminomethyl)-N'-butan-2-ylbenzenecarboximidamide.

Molecular Properties

Compound Name4-(aminomethyl)-N'-butan-2-ylbenzenecarboximidamide
PubChem CID123347700
Molecular FormulaC12H19N3
Molecular Weight205.31 g/mol
Exact Mass205.16
IUPAC Name4-(aminomethyl)-N'-butan-2-ylbenzenecarboximidamide
SMILESCCC(C)/N=C(\N)c1ccc(CN)cc1
InChIInChI=1S/C12H19N3/c1-3-9(2)15-12(14)11-6-4-10(8-13)5-7-11/h4-7,9H,3,8,13H2,1-2H3,(H2,14,15)
InChIKeyKMZIDIMJSRZKBZ-UHFFFAOYSA-N
XLogP1.65
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.31
LogP ≤ 51.65
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

N'-butan-2-ylbenzenecarboximidamide
CID 63174298
4-[2-[4-(aminomethyl)phenyl]ethenyl]-N'-methylbenzenecarboximidamide
CID 57029880
4-(aminomethyl)-N-[(2R)-butan-2-yl]benzamide
CID 30046782
1-[4-(aminomethyl)phenyl]-3-ethylpentan-1-one
CID 116548283
4-[2-[4-(aminomethyl)phenyl]ethyl]-N'-(2-phenylethyl)benzenecarboximidamide;dihydrochloride
CID 3063603
[4-(aminomethyl)phenyl]methanamine;benzene-1,4-dicarboxamide
CID 68644964
1-[4-(aminomethyl)phenyl]propan-1-ol
CID 22716491
N'-hydroxy-4-(2-methylpropyl)benzenecarboximidamide
CID 96670524
[4-(hydroxymethyl)phenyl]methyl N'-butan-2-ylcarbamimidothioate;hydrochloride
CID 110004679
4-(aminomethyl)-N'-phenylmethoxybenzenecarboximidamide
CID 57487781
4-[2-[4-(aminomethyl)phenyl]ethyl]-N'-(2-methoxyethyl)benzenecarboximidamide;dihydrochloride
CID 23315119
4-(aminomethyl)-N'-phenylmethoxybenzenecarboximidamide;hydrochloride
CID 57487780

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N'-butan-2-ylbenzenecarboximidamide?
The IUPAC name of 4-(aminomethyl)-N'-butan-2-ylbenzenecarboximidamide (CID 123347700) is 4-(aminomethyl)-N'-butan-2-ylbenzenecarboximidamide.
What is the SMILES notation for 4-(aminomethyl)-N'-butan-2-ylbenzenecarboximidamide?
The canonical SMILES for 4-(aminomethyl)-N'-butan-2-ylbenzenecarboximidamide is CCC(C)/N=C(\N)c1ccc(CN)cc1.
What is the InChIKey of 4-(aminomethyl)-N'-butan-2-ylbenzenecarboximidamide?
The InChIKey is KMZIDIMJSRZKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3/c1-3-9(2)15-12(14)11-6-4-10(8-13)5-7-11/h4-7,9H,3,8,13H2,1-2H3,(H2,14,15).
What are the key properties of 4-(aminomethyl)-N'-butan-2-ylbenzenecarboximidamide?
4-(aminomethyl)-N'-butan-2-ylbenzenecarboximidamide has a molecular weight of 205.31 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N'-butan-2-ylbenzenecarboximidamide is sourced from PubChem (CID 123347700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).