[1-(dimethylamino)-1-phenylpentan-2-yl] prop-2-enoate;hydrochloride

C16H24ClNO2 — CID 175094010

IUPAC[1-(dimethylamino)-1-phenylpentan-2-yl] prop-2-enoate;hydrochloride
SMILESC=CC(=O)OC(CCC)C(c1ccccc1)N(C)C.Cl
InChIInChI=1S/C16H23NO2.ClH/c1-5-10-14(19-15(18)6-2)16(17(3)4)13-11-8-7-9-12-13;/h6-9,11-12,14,16H,2,5,10H2,1,3-4H3;1H
InChIKeyAGNXRZLMNGBFGE-UHFFFAOYSA-N
MW297.83 g/mol
LogP3.61
Rot. Bonds7

About [1-(dimethylamino)-1-phenylpentan-2-yl] prop-2-enoate;hydrochloride

[1-(dimethylamino)-1-phenylpentan-2-yl] prop-2-enoate;hydrochloride (PubChem CID 175094010) has the molecular formula C16H24ClNO2 and a molecular weight of 297.83 g/mol. Its IUPAC name is [1-(dimethylamino)-1-phenylpentan-2-yl] prop-2-enoate;hydrochloride.

Molecular Properties

Compound Name[1-(dimethylamino)-1-phenylpentan-2-yl] prop-2-enoate;hydrochloride
PubChem CID175094010
Molecular FormulaC16H24ClNO2
Molecular Weight297.83 g/mol
Exact Mass297.15
IUPAC Name[1-(dimethylamino)-1-phenylpentan-2-yl] prop-2-enoate;hydrochloride
SMILESC=CC(=O)OC(CCC)C(c1ccccc1)N(C)C.Cl
InChIInChI=1S/C16H23NO2.ClH/c1-5-10-14(19-15(18)6-2)16(17(3)4)13-11-8-7-9-12-13;/h6-9,11-12,14,16H,2,5,10H2,1,3-4H3;1H
InChIKeyAGNXRZLMNGBFGE-UHFFFAOYSA-N
XLogP3.61
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.83
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-ethylheptan-4-yl prop-2-enoate
CID 123986793
1-phenylethyl prop-2-enoate
CID 175321764
1-phenylpropyl prop-2-enoate;sulfuric acid
CID 174783209
[(1R)-1-phenylbut-3-enyl] prop-2-enoate
CID 11195026
docosan-11-yl prop-2-enoate;styrene
CID 175112193
1-(dimethylamino)-2-methyl-1-phenylpentan-3-one;hydrochloride
CID 172694063
chloromethane;ethyl-dimethyl-[phenyl(prop-2-enoyloxy)methyl]azanium
CID 158829603
1-bromobutyl prop-2-enoate;N,N-dimethylmethanamine
CID 87224852
[methoxy(phenyl)methyl] prop-2-enoate;prop-2-enoic acid
CID 159520635
methyl 2-[phenyl(prop-2-enoyloxy)methyl]prop-2-enoate
CID 15642603
[(1R,2S,3S)-1,2-dihydroxy-1-phenylhex-5-en-3-yl] prop-2-enoate
CID 135009042
[(1S,2R,3R)-1,2-dihydroxy-1-phenylhex-5-en-3-yl] prop-2-enoate
CID 134855892

Frequently Asked Questions

What is the IUPAC name of [1-(dimethylamino)-1-phenylpentan-2-yl] prop-2-enoate;hydrochloride?
The IUPAC name of [1-(dimethylamino)-1-phenylpentan-2-yl] prop-2-enoate;hydrochloride (CID 175094010) is [1-(dimethylamino)-1-phenylpentan-2-yl] prop-2-enoate;hydrochloride.
What is the SMILES notation for [1-(dimethylamino)-1-phenylpentan-2-yl] prop-2-enoate;hydrochloride?
The canonical SMILES for [1-(dimethylamino)-1-phenylpentan-2-yl] prop-2-enoate;hydrochloride is C=CC(=O)OC(CCC)C(c1ccccc1)N(C)C.Cl.
What is the InChIKey of [1-(dimethylamino)-1-phenylpentan-2-yl] prop-2-enoate;hydrochloride?
The InChIKey is AGNXRZLMNGBFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2.ClH/c1-5-10-14(19-15(18)6-2)16(17(3)4)13-11-8-7-9-12-13;/h6-9,11-12,14,16H,2,5,10H2,1,3-4H3;1H.
What are the key properties of [1-(dimethylamino)-1-phenylpentan-2-yl] prop-2-enoate;hydrochloride?
[1-(dimethylamino)-1-phenylpentan-2-yl] prop-2-enoate;hydrochloride has a molecular weight of 297.83 g/mol, XLogP of 3.61, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(dimethylamino)-1-phenylpentan-2-yl] prop-2-enoate;hydrochloride is sourced from PubChem (CID 175094010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).