3-[4-(aminomethyl)-3-chlorophenoxy]-N-propan-2-ylpropanamide

C13H19ClN2O2 — CID 102723750

IUPAC3-[4-(aminomethyl)-3-chlorophenoxy]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)CCOc1ccc(CN)c(Cl)c1
InChIInChI=1S/C13H19ClN2O2/c1-9(2)16-13(17)5-6-18-11-4-3-10(8-15)12(14)7-11/h3-4,7,9H,5-6,8,15H2,1-2H3,(H,16,17)
InChIKeyAXOZEXRPULWMID-UHFFFAOYSA-N
MW270.76 g/mol
LogP2.09
Rot. Bonds6

About 3-[4-(aminomethyl)-3-chlorophenoxy]-N-propan-2-ylpropanamide

3-[4-(aminomethyl)-3-chlorophenoxy]-N-propan-2-ylpropanamide (PubChem CID 102723750) has the molecular formula C13H19ClN2O2 and a molecular weight of 270.76 g/mol. Its IUPAC name is 3-[4-(aminomethyl)-3-chlorophenoxy]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name3-[4-(aminomethyl)-3-chlorophenoxy]-N-propan-2-ylpropanamide
PubChem CID102723750
Molecular FormulaC13H19ClN2O2
Molecular Weight270.76 g/mol
Exact Mass270.11
IUPAC Name3-[4-(aminomethyl)-3-chlorophenoxy]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)CCOc1ccc(CN)c(Cl)c1
InChIInChI=1S/C13H19ClN2O2/c1-9(2)16-13(17)5-6-18-11-4-3-10(8-15)12(14)7-11/h3-4,7,9H,5-6,8,15H2,1-2H3,(H,16,17)
InChIKeyAXOZEXRPULWMID-UHFFFAOYSA-N
XLogP2.09
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(aminomethyl)-3-chlorophenoxy]propanamide
CID 102723769
2-[4-(aminomethyl)-3-chlorophenoxy]-N-(1-methoxypropan-2-yl)acetamide
CID 102723824
3-[3-(aminomethyl)phenoxy]-N-propan-2-ylpropanamide
CID 62625154
2-[4-(aminomethyl)-3-chlorophenoxy]-N-butan-2-ylacetamide
CID 102723806
3-(4-bromo-3-methylphenoxy)-N-propan-2-ylpropanamide
CID 83133367
3-[3-[(1R)-1-aminoethyl]phenoxy]-N-propan-2-ylpropanamide
CID 55190813
3-(3-iodophenoxy)-N-propan-2-ylpropanamide
CID 55210430
2-[4-(aminomethyl)-3-chlorophenoxy]acetic acid
CID 102723879
3-[3-(2-aminopropyl)phenoxy]-N-propan-2-ylpropanamide
CID 62628251
2-[3-(3,4-dichlorophenoxy)propanoylamino]-3-methoxypropanoic acid
CID 81084815
3-[4-(3-aminopropylamino)phenoxy]-N-propan-2-ylpropanamide
CID 117097751
3-(3,4-dichlorophenoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)propanamide
CID 103867190

Frequently Asked Questions

What is the IUPAC name of 3-[4-(aminomethyl)-3-chlorophenoxy]-N-propan-2-ylpropanamide?
The IUPAC name of 3-[4-(aminomethyl)-3-chlorophenoxy]-N-propan-2-ylpropanamide (CID 102723750) is 3-[4-(aminomethyl)-3-chlorophenoxy]-N-propan-2-ylpropanamide.
What is the SMILES notation for 3-[4-(aminomethyl)-3-chlorophenoxy]-N-propan-2-ylpropanamide?
The canonical SMILES for 3-[4-(aminomethyl)-3-chlorophenoxy]-N-propan-2-ylpropanamide is CC(C)NC(=O)CCOc1ccc(CN)c(Cl)c1.
What is the InChIKey of 3-[4-(aminomethyl)-3-chlorophenoxy]-N-propan-2-ylpropanamide?
The InChIKey is AXOZEXRPULWMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O2/c1-9(2)16-13(17)5-6-18-11-4-3-10(8-15)12(14)7-11/h3-4,7,9H,5-6,8,15H2,1-2H3,(H,16,17).
What are the key properties of 3-[4-(aminomethyl)-3-chlorophenoxy]-N-propan-2-ylpropanamide?
3-[4-(aminomethyl)-3-chlorophenoxy]-N-propan-2-ylpropanamide has a molecular weight of 270.76 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(aminomethyl)-3-chlorophenoxy]-N-propan-2-ylpropanamide is sourced from PubChem (CID 102723750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).