2-[2-(2-aminobutyl)-3-chlorophenoxy]-N-prop-2-ynylpropanamide

C16H21ClN2O2 — CID 114322096

IUPAC2-[2-(2-aminobutyl)-3-chlorophenoxy]-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)C(C)Oc1cccc(Cl)c1CC(N)CC
InChIInChI=1S/C16H21ClN2O2/c1-4-9-19-16(20)11(3)21-15-8-6-7-14(17)13(15)10-12(18)5-2/h1,6-8,11-12H,5,9-10,18H2,2-3H3,(H,19,20)
InChIKeyXNOQRKAUSIJMJW-UHFFFAOYSA-N
MW308.81 g/mol
LogP2.14
Rot. Bonds7

About 2-[2-(2-aminobutyl)-3-chlorophenoxy]-N-prop-2-ynylpropanamide

2-[2-(2-aminobutyl)-3-chlorophenoxy]-N-prop-2-ynylpropanamide (PubChem CID 114322096) has the molecular formula C16H21ClN2O2 and a molecular weight of 308.81 g/mol. Its IUPAC name is 2-[2-(2-aminobutyl)-3-chlorophenoxy]-N-prop-2-ynylpropanamide.

Molecular Properties

Compound Name2-[2-(2-aminobutyl)-3-chlorophenoxy]-N-prop-2-ynylpropanamide
PubChem CID114322096
Molecular FormulaC16H21ClN2O2
Molecular Weight308.81 g/mol
Exact Mass308.13
IUPAC Name2-[2-(2-aminobutyl)-3-chlorophenoxy]-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)C(C)Oc1cccc(Cl)c1CC(N)CC
InChIInChI=1S/C16H21ClN2O2/c1-4-9-19-16(20)11(3)21-15-8-6-7-14(17)13(15)10-12(18)5-2/h1,6-8,11-12H,5,9-10,18H2,2-3H3,(H,19,20)
InChIKeyXNOQRKAUSIJMJW-UHFFFAOYSA-N
XLogP2.14
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-(2-aminobutyl)-3-chlorophenoxy]propanoate
CID 114322013
2-[2-(2-aminobutyl)-4-methylphenoxy]-N-prop-2-ynylpropanamide
CID 63326039
2-[4-(2-aminobutyl)-2-fluorophenoxy]-N-prop-2-ynylpropanamide
CID 107693370
2-[2-(aminomethyl)-3-chlorophenoxy]-N-butylpropanamide
CID 114318420
2-[2-(1-aminoethyl)phenoxy]-N-prop-2-ynylpropanamide
CID 60879566
2-[2-(2-aminoethyl)-3-chlorophenoxy]-N-ethylpropanamide
CID 113277086
2-[2-(aminomethyl)-3-chlorophenoxy]-N-(ethylcarbamoyl)propanamide
CID 114318401
2-[2-(aminomethyl)-6-chlorophenoxy]-N-prop-2-ynylpropanamide
CID 112607862
2-[2-(2-aminobutyl)phenoxy]-N-(2-methylpropyl)propanamide
CID 60907094
2-[[6-(2-aminobutyl)-3-pyridinyl]oxy]-N-prop-2-ynylpropanamide
CID 79795171
2-[3-chloro-2-(ethylaminomethyl)phenoxy]-N-(2-methylpropyl)propanamide
CID 114319148
2-fluoro-6-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxybenzoic acid
CID 107013925

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-aminobutyl)-3-chlorophenoxy]-N-prop-2-ynylpropanamide?
The IUPAC name of 2-[2-(2-aminobutyl)-3-chlorophenoxy]-N-prop-2-ynylpropanamide (CID 114322096) is 2-[2-(2-aminobutyl)-3-chlorophenoxy]-N-prop-2-ynylpropanamide.
What is the SMILES notation for 2-[2-(2-aminobutyl)-3-chlorophenoxy]-N-prop-2-ynylpropanamide?
The canonical SMILES for 2-[2-(2-aminobutyl)-3-chlorophenoxy]-N-prop-2-ynylpropanamide is C#CCNC(=O)C(C)Oc1cccc(Cl)c1CC(N)CC.
What is the InChIKey of 2-[2-(2-aminobutyl)-3-chlorophenoxy]-N-prop-2-ynylpropanamide?
The InChIKey is XNOQRKAUSIJMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O2/c1-4-9-19-16(20)11(3)21-15-8-6-7-14(17)13(15)10-12(18)5-2/h1,6-8,11-12H,5,9-10,18H2,2-3H3,(H,19,20).
What are the key properties of 2-[2-(2-aminobutyl)-3-chlorophenoxy]-N-prop-2-ynylpropanamide?
2-[2-(2-aminobutyl)-3-chlorophenoxy]-N-prop-2-ynylpropanamide has a molecular weight of 308.81 g/mol, XLogP of 2.14, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-aminobutyl)-3-chlorophenoxy]-N-prop-2-ynylpropanamide is sourced from PubChem (CID 114322096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).