3-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-5-methoxybenzamide

C13H18N2O3 — CID 115453958

IUPAC3-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-5-methoxybenzamide
SMILESCOc1cc(N)cc(C(=O)NCC2(CO)CC2)c1
InChIInChI=1S/C13H18N2O3/c1-18-11-5-9(4-10(14)6-11)12(17)15-7-13(8-16)2-3-13/h4-6,16H,2-3,7-8,14H2,1H3,(H,15,17)
InChIKeyKMEUHAVWMSGXLE-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.78
Rot. Bonds5

About 3-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-5-methoxybenzamide

3-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-5-methoxybenzamide (PubChem CID 115453958) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 3-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-5-methoxybenzamide.

Molecular Properties

Compound Name3-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-5-methoxybenzamide
PubChem CID115453958
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name3-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-5-methoxybenzamide
SMILESCOc1cc(N)cc(C(=O)NCC2(CO)CC2)c1
InChIInChI=1S/C13H18N2O3/c1-18-11-5-9(4-10(14)6-11)12(17)15-7-13(8-16)2-3-13/h4-6,16H,2-3,7-8,14H2,1H3,(H,15,17)
InChIKeyKMEUHAVWMSGXLE-UHFFFAOYSA-N
XLogP0.78
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-5-methylsulfonylbenzamide
CID 115454014
3-amino-5-chloro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]benzamide
CID 115453985
3-amino-5-methoxy-N-(1-methylcyclopentyl)benzamide
CID 78985061
3-amino-5-methoxy-N-[(3-methoxyoxolan-3-yl)methyl]benzamide
CID 104758337
3-amino-5-chloro-N-[[1-(hydroxymethyl)cyclopentyl]methyl]benzamide
CID 115357752
methyl 2-[(3-amino-5-methoxybenzoyl)amino]acetate
CID 81090884
3-amino-N-(2-amino-2-oxoethyl)-5-methoxybenzamide
CID 81089939
4-amino-3,5-dichloro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]benzamide
CID 82832457
3-bromo-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2,5-dimethoxybenzamide
CID 80717764
3-amino-5-methoxy-N-(2,2,2-trifluoroethyl)benzamide
CID 78985256
3,5-dichloro-N-[[1-(hydroxymethyl)cyclopentyl]methyl]-4-methoxybenzamide
CID 115362194
3-amino-N-(2-cyclopropylethyl)-5-methoxybenzamide
CID 81092217

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-5-methoxybenzamide?
The IUPAC name of 3-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-5-methoxybenzamide (CID 115453958) is 3-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-5-methoxybenzamide.
What is the SMILES notation for 3-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-5-methoxybenzamide?
The canonical SMILES for 3-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-5-methoxybenzamide is COc1cc(N)cc(C(=O)NCC2(CO)CC2)c1.
What is the InChIKey of 3-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-5-methoxybenzamide?
The InChIKey is KMEUHAVWMSGXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-18-11-5-9(4-10(14)6-11)12(17)15-7-13(8-16)2-3-13/h4-6,16H,2-3,7-8,14H2,1H3,(H,15,17).
What are the key properties of 3-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-5-methoxybenzamide?
3-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-5-methoxybenzamide has a molecular weight of 250.30 g/mol, XLogP of 0.78, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-5-methoxybenzamide is sourced from PubChem (CID 115453958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).