2-[3-chloro-2-[(2-methylpropylamino)methyl]phenoxy]-N-prop-2-enylacetamide

C16H23ClN2O2 — CID 114319991

IUPAC2-[3-chloro-2-[(2-methylpropylamino)methyl]phenoxy]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)COc1cccc(Cl)c1CNCC(C)C
InChIInChI=1S/C16H23ClN2O2/c1-4-8-19-16(20)11-21-15-7-5-6-14(17)13(15)10-18-9-12(2)3/h4-7,12,18H,1,8-11H2,2-3H3,(H,19,20)
InChIKeyDOYZPHIOKXNECP-UHFFFAOYSA-N
MW310.83 g/mol
LogP2.77
Rot. Bonds9

About 2-[3-chloro-2-[(2-methylpropylamino)methyl]phenoxy]-N-prop-2-enylacetamide

2-[3-chloro-2-[(2-methylpropylamino)methyl]phenoxy]-N-prop-2-enylacetamide (PubChem CID 114319991) has the molecular formula C16H23ClN2O2 and a molecular weight of 310.83 g/mol. Its IUPAC name is 2-[3-chloro-2-[(2-methylpropylamino)methyl]phenoxy]-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[3-chloro-2-[(2-methylpropylamino)methyl]phenoxy]-N-prop-2-enylacetamide
PubChem CID114319991
Molecular FormulaC16H23ClN2O2
Molecular Weight310.83 g/mol
Exact Mass310.14
IUPAC Name2-[3-chloro-2-[(2-methylpropylamino)methyl]phenoxy]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)COc1cccc(Cl)c1CNCC(C)C
InChIInChI=1S/C16H23ClN2O2/c1-4-8-19-16(20)11-21-15-7-5-6-14(17)13(15)10-18-9-12(2)3/h4-7,12,18H,1,8-11H2,2-3H3,(H,19,20)
InChIKeyDOYZPHIOKXNECP-UHFFFAOYSA-N
XLogP2.77
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.83
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-chloro-6-(2-chloroprop-2-enoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 113276768
N-[(2-chloro-6-propoxyphenyl)methyl]-2-methylpropan-1-amine
CID 114320040
N-[[2-chloro-6-(methoxymethoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 114319956
2-[2-[1-(methylamino)ethyl]phenoxy]-N-prop-2-enylacetamide
CID 60882862
2-[2-chloro-6-(ethylaminomethyl)phenoxy]-N-prop-2-enylacetamide
CID 112609262
2-[3-chloro-2-[(2-methylpropylamino)methyl]phenoxy]-N-methylpropanamide
CID 114319962
4-[3-chloro-2-[(2-methylpropylamino)methyl]phenoxy]-2-methylbutan-2-ol
CID 114319981
2-[3-chloro-2-[(propan-2-ylamino)methyl]phenoxy]-N-(cyanomethyl)acetamide
CID 114319727
N-[(2-chloro-6-methoxyphenyl)methyl]-2-(prop-2-enylamino)acetamide
CID 103292336
2-[3-chloro-2-[(2-methoxyethylamino)methyl]phenoxy]-N-propylacetamide
CID 114320191
N-[(2-chloro-6-phenoxyphenyl)methyl]-2-methylpropan-1-amine
CID 63552374
5-[3-chloro-2-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile
CID 114320034

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-2-[(2-methylpropylamino)methyl]phenoxy]-N-prop-2-enylacetamide?
The IUPAC name of 2-[3-chloro-2-[(2-methylpropylamino)methyl]phenoxy]-N-prop-2-enylacetamide (CID 114319991) is 2-[3-chloro-2-[(2-methylpropylamino)methyl]phenoxy]-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[3-chloro-2-[(2-methylpropylamino)methyl]phenoxy]-N-prop-2-enylacetamide?
The canonical SMILES for 2-[3-chloro-2-[(2-methylpropylamino)methyl]phenoxy]-N-prop-2-enylacetamide is C=CCNC(=O)COc1cccc(Cl)c1CNCC(C)C.
What is the InChIKey of 2-[3-chloro-2-[(2-methylpropylamino)methyl]phenoxy]-N-prop-2-enylacetamide?
The InChIKey is DOYZPHIOKXNECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O2/c1-4-8-19-16(20)11-21-15-7-5-6-14(17)13(15)10-18-9-12(2)3/h4-7,12,18H,1,8-11H2,2-3H3,(H,19,20).
What are the key properties of 2-[3-chloro-2-[(2-methylpropylamino)methyl]phenoxy]-N-prop-2-enylacetamide?
2-[3-chloro-2-[(2-methylpropylamino)methyl]phenoxy]-N-prop-2-enylacetamide has a molecular weight of 310.83 g/mol, XLogP of 2.77, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-2-[(2-methylpropylamino)methyl]phenoxy]-N-prop-2-enylacetamide is sourced from PubChem (CID 114319991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).