3-chloro-2-methylbutan-2-amine;ethyl prop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid

C19H34ClNO6 — CID 174397549

IUPAC3-chloro-2-methylbutan-2-amine;ethyl prop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.C=C(C)C(=O)OC.C=CC(=O)OCC.CC(Cl)C(C)(C)N
InChIInChI=1S/C5H12ClN.2C5H8O2.C4H6O2/c1-4(6)5(2,3)7;1-4(2)5(6)7-3;1-3-5(6)7-4-2;1-3(2)4(5)6/h4H,7H2,1-3H3;1H2,2-3H3;3H,1,4H2,2H3;1H2,2H3,(H,5,6)
InChIKeyWBPFZJQCWLSDFJ-UHFFFAOYSA-N
MW407.94 g/mol
LogP3.47
Rot. Bonds5

About 3-chloro-2-methylbutan-2-amine;ethyl prop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid

3-chloro-2-methylbutan-2-amine;ethyl prop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid (PubChem CID 174397549) has the molecular formula C19H34ClNO6 and a molecular weight of 407.94 g/mol. Its IUPAC name is 3-chloro-2-methylbutan-2-amine;ethyl prop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid.

Molecular Properties

Compound Name3-chloro-2-methylbutan-2-amine;ethyl prop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
PubChem CID174397549
Molecular FormulaC19H34ClNO6
Molecular Weight407.94 g/mol
Exact Mass407.21
IUPAC Name3-chloro-2-methylbutan-2-amine;ethyl prop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.C=C(C)C(=O)OC.C=CC(=O)OCC.CC(Cl)C(C)(C)N
InChIInChI=1S/C5H12ClN.2C5H8O2.C4H6O2/c1-4(6)5(2,3)7;1-4(2)5(6)7-3;1-3-5(6)7-4-2;1-3(2)4(5)6/h4H,7H2,1-3H3;1H2,2-3H3;3H,1,4H2,2H3;1H2,2H3,(H,5,6)
InChIKeyWBPFZJQCWLSDFJ-UHFFFAOYSA-N
XLogP3.47
TPSA115.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.94
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

pentakis(ethyl prop-2-enoate);heptakis(methyl 2-methylprop-2-enoate);heptakis(2-methylprop-2-enoic acid)
CID 173459467
chloromethane;ethyl prop-2-enoate;methyl 2-methylprop-2-enoate;prop-2-enoic acid
CID 174378741
ethyl prop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;prop-2-enoic acid;styrene
CID 161285099
acetic acid;ethyl prop-2-enoate;2-methylprop-1-ene
CID 174936944
azane;methyl 2-methylprop-2-enoate;methyl prop-2-enoate;2-methylprop-2-enoic acid
CID 173410542
ethyl prop-2-enoate;methyl 2-methylprop-2-enoate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 87802810
2,2-dimethylbutane;methyl 2-methylprop-2-enoate;bis(2-methylprop-2-enoic acid)
CID 175215744
methyl 2-hydroxyprop-2-enoate;methyl 2-methylprop-2-enoate;methyl prop-2-enoate
CID 174692194
ethyl (E)-but-2-enoate;methyl 2-methylprop-2-enoate
CID 18785000
1,1-dichloroethene;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl prop-2-enoate
CID 157375556
2,2-dimethylpropyl prop-2-enoate;2-methylprop-2-enoic acid
CID 158445873
methyl 2-methylprop-2-enoate;2-methylpropyl prop-2-enoate;prop-2-enenitrile
CID 163917231

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methylbutan-2-amine;ethyl prop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid?
The IUPAC name of 3-chloro-2-methylbutan-2-amine;ethyl prop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid (CID 174397549) is 3-chloro-2-methylbutan-2-amine;ethyl prop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid.
What is the SMILES notation for 3-chloro-2-methylbutan-2-amine;ethyl prop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid?
The canonical SMILES for 3-chloro-2-methylbutan-2-amine;ethyl prop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid is C=C(C)C(=O)O.C=C(C)C(=O)OC.C=CC(=O)OCC.CC(Cl)C(C)(C)N.
What is the InChIKey of 3-chloro-2-methylbutan-2-amine;ethyl prop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid?
The InChIKey is WBPFZJQCWLSDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12ClN.2C5H8O2.C4H6O2/c1-4(6)5(2,3)7;1-4(2)5(6)7-3;1-3-5(6)7-4-2;1-3(2)4(5)6/h4H,7H2,1-3H3;1H2,2-3H3;3H,1,4H2,2H3;1H2,2H3,(H,5,6).
What are the key properties of 3-chloro-2-methylbutan-2-amine;ethyl prop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid?
3-chloro-2-methylbutan-2-amine;ethyl prop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid has a molecular weight of 407.94 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methylbutan-2-amine;ethyl prop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid is sourced from PubChem (CID 174397549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).