[1-chloro-2-(dimethylamino)-1-phenylpropan-2-yl] 2-methylprop-2-enoate

C15H20ClNO2 — CID 174880080

IUPAC[1-chloro-2-(dimethylamino)-1-phenylpropan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(C(Cl)c1ccccc1)N(C)C
InChIInChI=1S/C15H20ClNO2/c1-11(2)14(18)19-15(3,17(4)5)13(16)12-9-7-6-8-10-12/h6-10,13H,1H2,2-5H3
InChIKeySTVNACDZFVVHSF-UHFFFAOYSA-N
MW281.78 g/mol
LogP3.36
Rot. Bonds5

About [1-chloro-2-(dimethylamino)-1-phenylpropan-2-yl] 2-methylprop-2-enoate

[1-chloro-2-(dimethylamino)-1-phenylpropan-2-yl] 2-methylprop-2-enoate (PubChem CID 174880080) has the molecular formula C15H20ClNO2 and a molecular weight of 281.78 g/mol. Its IUPAC name is [1-chloro-2-(dimethylamino)-1-phenylpropan-2-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1-chloro-2-(dimethylamino)-1-phenylpropan-2-yl] 2-methylprop-2-enoate
PubChem CID174880080
Molecular FormulaC15H20ClNO2
Molecular Weight281.78 g/mol
Exact Mass281.12
IUPAC Name[1-chloro-2-(dimethylamino)-1-phenylpropan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(C(Cl)c1ccccc1)N(C)C
InChIInChI=1S/C15H20ClNO2/c1-11(2)14(18)19-15(3,17(4)5)13(16)12-9-7-6-8-10-12/h6-10,13H,1H2,2-5H3
InChIKeySTVNACDZFVVHSF-UHFFFAOYSA-N
XLogP3.36
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.78
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1-chloro-1-phenylpropan-2-yl) 2-methylprop-2-enoate
CID 174771336
[6-hydroxy-2-(2-methylprop-2-enoyloxy)-3-phenylhexan-2-yl] 2-methylprop-2-enoate
CID 154219378
acetic acid;trityl 2-methylprop-2-enoate
CID 174941434
(2-methyl-1,3-diphenylpropan-2-yl) 2-methylprop-2-enoate
CID 175308811
[1-hydroxy-1-(2-methylprop-2-enoyloxy)ethyl] 2-methylprop-2-enoate;phthalic acid
CID 174415420
2-methylprop-2-enoic acid;trityl 2-methylprop-2-enoate
CID 157298221
[3,3,3-trifluoro-2-hydroxy-1-phenyl-2-(trifluoromethyl)propyl] 2-methylprop-2-enoate
CID 129120853
1-chloroprop-2-enylbenzene;methyl 2-methylprop-2-enoate;styrene
CID 158716634
benzoic acid;bis(methyl 2-methylprop-2-enoate)
CID 91475407
[(2R)-2-hydroxy-2-phenylacetyl] 2-methylprop-2-enoate
CID 88758596
ethyl 2-methylprop-2-enoate;2-methyl-3-phenylhexan-2-amine
CID 142295239
2-methyl-4-phenylpent-2-enoic acid;1-phenylethyl 2-methylprop-2-enoate
CID 161398992

Frequently Asked Questions

What is the IUPAC name of [1-chloro-2-(dimethylamino)-1-phenylpropan-2-yl] 2-methylprop-2-enoate?
The IUPAC name of [1-chloro-2-(dimethylamino)-1-phenylpropan-2-yl] 2-methylprop-2-enoate (CID 174880080) is [1-chloro-2-(dimethylamino)-1-phenylpropan-2-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [1-chloro-2-(dimethylamino)-1-phenylpropan-2-yl] 2-methylprop-2-enoate?
The canonical SMILES for [1-chloro-2-(dimethylamino)-1-phenylpropan-2-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)(C(Cl)c1ccccc1)N(C)C.
What is the InChIKey of [1-chloro-2-(dimethylamino)-1-phenylpropan-2-yl] 2-methylprop-2-enoate?
The InChIKey is STVNACDZFVVHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO2/c1-11(2)14(18)19-15(3,17(4)5)13(16)12-9-7-6-8-10-12/h6-10,13H,1H2,2-5H3.
What are the key properties of [1-chloro-2-(dimethylamino)-1-phenylpropan-2-yl] 2-methylprop-2-enoate?
[1-chloro-2-(dimethylamino)-1-phenylpropan-2-yl] 2-methylprop-2-enoate has a molecular weight of 281.78 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-chloro-2-(dimethylamino)-1-phenylpropan-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 174880080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).