N-[(2S)-1-aminopropan-2-yl]-3-methoxy-4-methylbenzamide

C12H18N2O2 — CID 120507834

IUPACN-[(2S)-1-aminopropan-2-yl]-3-methoxy-4-methylbenzamide
SMILESCOc1cc(C(=O)N[C@@H](C)CN)ccc1C
InChIInChI=1S/C12H18N2O2/c1-8-4-5-10(6-11(8)16-3)12(15)14-9(2)7-13/h4-6,9H,7,13H2,1-3H3,(H,14,15)/t9-/m0/s1
InChIKeyACWJEOHZIOFQLE-VIFPVBQESA-N
MW222.29 g/mol
LogP1.08
Rot. Bonds4

About N-[(2S)-1-aminopropan-2-yl]-3-methoxy-4-methylbenzamide

N-[(2S)-1-aminopropan-2-yl]-3-methoxy-4-methylbenzamide (PubChem CID 120507834) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is N-[(2S)-1-aminopropan-2-yl]-3-methoxy-4-methylbenzamide.

Molecular Properties

Compound NameN-[(2S)-1-aminopropan-2-yl]-3-methoxy-4-methylbenzamide
PubChem CID120507834
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC NameN-[(2S)-1-aminopropan-2-yl]-3-methoxy-4-methylbenzamide
SMILESCOc1cc(C(=O)N[C@@H](C)CN)ccc1C
InChIInChI=1S/C12H18N2O2/c1-8-4-5-10(6-11(8)16-3)12(15)14-9(2)7-13/h4-6,9H,7,13H2,1-3H3,(H,14,15)/t9-/m0/s1
InChIKeyACWJEOHZIOFQLE-VIFPVBQESA-N
XLogP1.08
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S)-1-cyanopropan-2-yl]-3-methoxy-4-methylbenzamide
CID 94346399
N-[(2S)-1-aminopropan-2-yl]-3-methoxy-4-(3-methylbutoxy)benzamide
CID 120505097
N-[(2S)-1-aminopropan-2-yl]-3-methoxy-4-[2-oxo-2-(propan-2-ylamino)ethoxy]benzamide
CID 120507137
N-[(2S)-1-aminopropan-2-yl]-3-bromo-4-methylbenzamide;hydrochloride
CID 120507815
N-(1-aminohexan-2-yl)-3-methoxy-4-methylbenzamide;hydrochloride
CID 119664956
N-[(2S)-1-aminopropan-2-yl]-4-chloro-3-methylbenzamide
CID 120508709
N-(2-aminoethyl)-3-methoxy-4-methylbenzamide
CID 18071038
N-(2-amino-1-cyclohexylethyl)-3-methoxy-4-methylbenzamide
CID 81485984
N-(4-aminobutan-2-yl)-4-fluoro-3-methoxybenzamide
CID 81283356
3-methoxy-4-methyl-N-[(1S)-1-phenylethyl]benzamide
CID 26009148
N-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]-3-methoxy-4-methylbenzamide
CID 60573440
N-[(2S)-butan-2-yl]-4-methoxy-3-methylbenzamide
CID 40922017

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-aminopropan-2-yl]-3-methoxy-4-methylbenzamide?
The IUPAC name of N-[(2S)-1-aminopropan-2-yl]-3-methoxy-4-methylbenzamide (CID 120507834) is N-[(2S)-1-aminopropan-2-yl]-3-methoxy-4-methylbenzamide.
What is the SMILES notation for N-[(2S)-1-aminopropan-2-yl]-3-methoxy-4-methylbenzamide?
The canonical SMILES for N-[(2S)-1-aminopropan-2-yl]-3-methoxy-4-methylbenzamide is COc1cc(C(=O)N[C@@H](C)CN)ccc1C.
What is the InChIKey of N-[(2S)-1-aminopropan-2-yl]-3-methoxy-4-methylbenzamide?
The InChIKey is ACWJEOHZIOFQLE-VIFPVBQESA-N. The full InChI is InChI=1S/C12H18N2O2/c1-8-4-5-10(6-11(8)16-3)12(15)14-9(2)7-13/h4-6,9H,7,13H2,1-3H3,(H,14,15)/t9-/m0/s1.
What are the key properties of N-[(2S)-1-aminopropan-2-yl]-3-methoxy-4-methylbenzamide?
N-[(2S)-1-aminopropan-2-yl]-3-methoxy-4-methylbenzamide has a molecular weight of 222.29 g/mol, XLogP of 1.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-aminopropan-2-yl]-3-methoxy-4-methylbenzamide is sourced from PubChem (CID 120507834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).