2-[2-[(1S)-1-aminoethyl]-4-chlorophenoxy]-N-pentan-2-ylpropanamide

C16H25ClN2O2 — CID 63366584

IUPAC2-[2-[(1S)-1-aminoethyl]-4-chlorophenoxy]-N-pentan-2-ylpropanamide
SMILESCCCC(C)NC(=O)C(C)Oc1ccc(Cl)cc1[C@H](C)N
InChIInChI=1S/C16H25ClN2O2/c1-5-6-10(2)19-16(20)12(4)21-15-8-7-13(17)9-14(15)11(3)18/h7-12H,5-6,18H2,1-4H3,(H,19,20)/t10?,11-,12?/m0/s1
InChIKeyJISRDTMJSZQXAD-CXQJBGSLSA-N
MW312.84 g/mol
LogP3.43
Rot. Bonds7

About 2-[2-[(1S)-1-aminoethyl]-4-chlorophenoxy]-N-pentan-2-ylpropanamide

2-[2-[(1S)-1-aminoethyl]-4-chlorophenoxy]-N-pentan-2-ylpropanamide (PubChem CID 63366584) has the molecular formula C16H25ClN2O2 and a molecular weight of 312.84 g/mol. Its IUPAC name is 2-[2-[(1S)-1-aminoethyl]-4-chlorophenoxy]-N-pentan-2-ylpropanamide.

Molecular Properties

Compound Name2-[2-[(1S)-1-aminoethyl]-4-chlorophenoxy]-N-pentan-2-ylpropanamide
PubChem CID63366584
Molecular FormulaC16H25ClN2O2
Molecular Weight312.84 g/mol
Exact Mass312.16
IUPAC Name2-[2-[(1S)-1-aminoethyl]-4-chlorophenoxy]-N-pentan-2-ylpropanamide
SMILESCCCC(C)NC(=O)C(C)Oc1ccc(Cl)cc1[C@H](C)N
InChIInChI=1S/C16H25ClN2O2/c1-5-6-10(2)19-16(20)12(4)21-15-8-7-13(17)9-14(15)11(3)18/h7-12H,5-6,18H2,1-4H3,(H,19,20)/t10?,11-,12?/m0/s1
InChIKeyJISRDTMJSZQXAD-CXQJBGSLSA-N
XLogP3.43
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.84
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(2,4-dichlorophenoxy)-N-[(2S)-pentan-2-yl]propanamide
CID 2169643
2-[2-[(1R)-1-aminoethyl]-4-methylphenoxy]-N-butan-2-ylpropanamide
CID 78936570
2-(2,4-dichlorophenoxy)-N-heptan-2-ylpropanamide
CID 4098989
2-(4-chloro-2-methylphenoxy)-N-(4-hydroxybutan-2-yl)propanamide
CID 81047647
2-(2-bromo-4-chlorophenoxy)-N-(4-hydroxybutan-2-yl)propanamide
CID 115283555
N-butan-2-yl-2-[4-chloro-2-(hydroxymethyl)phenoxy]propanamide
CID 43324858
(2R)-N-[(2S)-butan-2-yl]-2-(4-chloro-2-methylphenoxy)propanamide
CID 10516151
2-(2-amino-5-chlorophenoxy)-N-butan-2-ylpropanamide
CID 62304828
ethyl 2-[2-(4-chloro-2-methylphenoxy)propanoylamino]propanoate
CID 47494461
2-(2,4-dichlorophenoxy)-N-(6-methylheptan-2-yl)propanamide
CID 3347713
2-[2-(2-aminoethyl)-4-methylphenoxy]-N-pentan-2-ylpropanamide
CID 63326228
N-butan-2-yl-2-(4-chloro-2-sulfamoylphenoxy)propanamide
CID 82917275

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1S)-1-aminoethyl]-4-chlorophenoxy]-N-pentan-2-ylpropanamide?
The IUPAC name of 2-[2-[(1S)-1-aminoethyl]-4-chlorophenoxy]-N-pentan-2-ylpropanamide (CID 63366584) is 2-[2-[(1S)-1-aminoethyl]-4-chlorophenoxy]-N-pentan-2-ylpropanamide.
What is the SMILES notation for 2-[2-[(1S)-1-aminoethyl]-4-chlorophenoxy]-N-pentan-2-ylpropanamide?
The canonical SMILES for 2-[2-[(1S)-1-aminoethyl]-4-chlorophenoxy]-N-pentan-2-ylpropanamide is CCCC(C)NC(=O)C(C)Oc1ccc(Cl)cc1[C@H](C)N.
What is the InChIKey of 2-[2-[(1S)-1-aminoethyl]-4-chlorophenoxy]-N-pentan-2-ylpropanamide?
The InChIKey is JISRDTMJSZQXAD-CXQJBGSLSA-N. The full InChI is InChI=1S/C16H25ClN2O2/c1-5-6-10(2)19-16(20)12(4)21-15-8-7-13(17)9-14(15)11(3)18/h7-12H,5-6,18H2,1-4H3,(H,19,20)/t10?,11-,12?/m0/s1.
What are the key properties of 2-[2-[(1S)-1-aminoethyl]-4-chlorophenoxy]-N-pentan-2-ylpropanamide?
2-[2-[(1S)-1-aminoethyl]-4-chlorophenoxy]-N-pentan-2-ylpropanamide has a molecular weight of 312.84 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1S)-1-aminoethyl]-4-chlorophenoxy]-N-pentan-2-ylpropanamide is sourced from PubChem (CID 63366584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).