3-(aminomethyl)-N-butan-2-ylbenzamide

C12H18N2O — CID 16778307

IUPAC3-(aminomethyl)-N-butan-2-ylbenzamide
SMILESCCC(C)NC(=O)c1cccc(CN)c1
InChIInChI=1S/C12H18N2O/c1-3-9(2)14-12(15)11-6-4-5-10(7-11)8-13/h4-7,9H,3,8,13H2,1-2H3,(H,14,15)
InChIKeyUGXANNZSHQYPTI-UHFFFAOYSA-N
MW206.29 g/mol
LogP1.67
Rot. Bonds4

About 3-(aminomethyl)-N-butan-2-ylbenzamide

3-(aminomethyl)-N-butan-2-ylbenzamide (PubChem CID 16778307) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is 3-(aminomethyl)-N-butan-2-ylbenzamide.

Molecular Properties

Compound Name3-(aminomethyl)-N-butan-2-ylbenzamide
PubChem CID16778307
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC Name3-(aminomethyl)-N-butan-2-ylbenzamide
SMILESCCC(C)NC(=O)c1cccc(CN)c1
InChIInChI=1S/C12H18N2O/c1-3-9(2)14-12(15)11-6-4-5-10(7-11)8-13/h4-7,9H,3,8,13H2,1-2H3,(H,14,15)
InChIKeyUGXANNZSHQYPTI-UHFFFAOYSA-N
XLogP1.67
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(aminomethyl)-N-(3-ethylpentan-2-yl)benzamide
CID 55261527
3-(bromomethyl)-N-butan-2-ylbenzamide
CID 82109543
4-(aminomethyl)-N-[(2R)-butan-2-yl]benzamide
CID 30046782
3-[(3-aminopropanoylamino)methyl]-N-butan-2-ylbenzamide
CID 119287321
3-amino-N-[(2S)-butan-2-yl]benzamide
CID 42427278
3-(aminomethyl)-N-[1-(4-fluorophenyl)propan-2-yl]benzamide
CID 62995433
N-[(2S)-butan-2-yl]-3-[[[(2S)-2-methylbutanoyl]amino]methyl]benzamide
CID 94180645
3-[[[(2R)-2-aminopropanoyl]amino]methyl]-N-butan-2-ylbenzamide;hydrochloride
CID 119287336
N-[(2S)-butan-2-yl]-3-[[[(2R,3S)-3-methylpentan-2-yl]amino]methyl]benzamide
CID 97321825
3-[[(4-aminobenzoyl)amino]methyl]-N-butan-2-ylbenzamide;hydrochloride
CID 119719732
3-(aminomethyl)-N-ethylbenzamide
CID 16777664
3-(aminomethyl)-N-(1-hydroxy-4-methylpentan-2-yl)benzamide
CID 61240501

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-butan-2-ylbenzamide?
The IUPAC name of 3-(aminomethyl)-N-butan-2-ylbenzamide (CID 16778307) is 3-(aminomethyl)-N-butan-2-ylbenzamide.
What is the SMILES notation for 3-(aminomethyl)-N-butan-2-ylbenzamide?
The canonical SMILES for 3-(aminomethyl)-N-butan-2-ylbenzamide is CCC(C)NC(=O)c1cccc(CN)c1.
What is the InChIKey of 3-(aminomethyl)-N-butan-2-ylbenzamide?
The InChIKey is UGXANNZSHQYPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O/c1-3-9(2)14-12(15)11-6-4-5-10(7-11)8-13/h4-7,9H,3,8,13H2,1-2H3,(H,14,15).
What are the key properties of 3-(aminomethyl)-N-butan-2-ylbenzamide?
3-(aminomethyl)-N-butan-2-ylbenzamide has a molecular weight of 206.29 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-butan-2-ylbenzamide is sourced from PubChem (CID 16778307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).