ethyl 2-methylprop-2-enoate;2-methyl-3-phenylhexan-2-amine

C19H31NO2 — CID 142295239

IUPACethyl 2-methylprop-2-enoate;2-methyl-3-phenylhexan-2-amine
SMILESC=C(C)C(=O)OCC.CCCC(c1ccccc1)C(C)(C)N
InChIInChI=1S/C13H21N.C6H10O2/c1-4-8-12(13(2,3)14)11-9-6-5-7-10-11;1-4-8-6(7)5(2)3/h5-7,9-10,12H,4,8,14H2,1-3H3;2,4H2,1,3H3
InChIKeyHESGVSGCXRRNCN-UHFFFAOYSA-N
MW305.46 g/mol
LogP4.43
Rot. Bonds6

About ethyl 2-methylprop-2-enoate;2-methyl-3-phenylhexan-2-amine

ethyl 2-methylprop-2-enoate;2-methyl-3-phenylhexan-2-amine (PubChem CID 142295239) has the molecular formula C19H31NO2 and a molecular weight of 305.46 g/mol. Its IUPAC name is ethyl 2-methylprop-2-enoate;2-methyl-3-phenylhexan-2-amine.

Molecular Properties

Compound Nameethyl 2-methylprop-2-enoate;2-methyl-3-phenylhexan-2-amine
PubChem CID142295239
Molecular FormulaC19H31NO2
Molecular Weight305.46 g/mol
Exact Mass305.24
IUPAC Nameethyl 2-methylprop-2-enoate;2-methyl-3-phenylhexan-2-amine
SMILESC=C(C)C(=O)OCC.CCCC(c1ccccc1)C(C)(C)N
InChIInChI=1S/C13H21N.C6H10O2/c1-4-8-12(13(2,3)14)11-9-6-5-7-10-11;1-4-8-6(7)5(2)3/h5-7,9-10,12H,4,8,14H2,1-3H3;2,4H2,1,3H3
InChIKeyHESGVSGCXRRNCN-UHFFFAOYSA-N
XLogP4.43
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.46
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 2-methylprop-2-enoate;2-methyl-3-phenylhexan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-methylprop-2-enoate;phthalic acid
CID 66831473
ethoxybenzene;ethyl 2-methylprop-2-enoate
CID 175299667
chlorobenzene;ethyl 2-methylprop-2-enoate;hydrate
CID 158184145
anthracene;ethyl 2-methylprop-2-enoate
CID 126715245
ethyl 2-methylprop-2-enoate
CID 130475774
ethyl 2-methylidene-3-phenoxyhexanoate
CID 15482668
[6-hydroxy-2-(2-methylprop-2-enoyloxy)-3-phenylhexan-2-yl] 2-methylprop-2-enoate
CID 154219378
ethyl 2-methylidene-3-phenylbutanoate
CID 10081635
ethyl (2S)-3,3-dimethyl-2-phenylbutanoate
CID 66805498
ethyl 5-oxo-2-phenylhexanoate
CID 15445591
ethyl 2-methylprop-2-enoate;phosphane
CID 159151613
ethane;bis(ethyl 2-methylprop-2-enoate)
CID 146295289

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methylprop-2-enoate;2-methyl-3-phenylhexan-2-amine?
The IUPAC name of ethyl 2-methylprop-2-enoate;2-methyl-3-phenylhexan-2-amine (CID 142295239) is ethyl 2-methylprop-2-enoate;2-methyl-3-phenylhexan-2-amine.
What is the SMILES notation for ethyl 2-methylprop-2-enoate;2-methyl-3-phenylhexan-2-amine?
The canonical SMILES for ethyl 2-methylprop-2-enoate;2-methyl-3-phenylhexan-2-amine is C=C(C)C(=O)OCC.CCCC(c1ccccc1)C(C)(C)N.
What is the InChIKey of ethyl 2-methylprop-2-enoate;2-methyl-3-phenylhexan-2-amine?
The InChIKey is HESGVSGCXRRNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N.C6H10O2/c1-4-8-12(13(2,3)14)11-9-6-5-7-10-11;1-4-8-6(7)5(2)3/h5-7,9-10,12H,4,8,14H2,1-3H3;2,4H2,1,3H3.
What are the key properties of ethyl 2-methylprop-2-enoate;2-methyl-3-phenylhexan-2-amine?
ethyl 2-methylprop-2-enoate;2-methyl-3-phenylhexan-2-amine has a molecular weight of 305.46 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylprop-2-enoate;2-methyl-3-phenylhexan-2-amine is sourced from PubChem (CID 142295239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).