(Z)-3-amino-4-[N-[2-(2-chlorophenyl)ethyl]anilino]-2-methylbut-3-en-2-ol;bromomethane

C20H26BrClN2O — CID 143386207

IUPAC(Z)-3-amino-4-[N-[2-(2-chlorophenyl)ethyl]anilino]-2-methylbut-3-en-2-ol;bromomethane
SMILESCBr.CC(C)(O)/C(N)=C/N(CCc1ccccc1Cl)c1ccccc1
InChIInChI=1S/C19H23ClN2O.CH3Br/c1-19(2,23)18(21)14-22(16-9-4-3-5-10-16)13-12-15-8-6-7-11-17(15)20;1-2/h3-11,14,23H,12-13,21H2,1-2H3;1H3/b18-14-;
InChIKeyVJRXPUYRSOQHKZ-NYAKATHWSA-N
MW425.80 g/mol
LogP4.97
Rot. Bonds6

About (Z)-3-amino-4-[N-[2-(2-chlorophenyl)ethyl]anilino]-2-methylbut-3-en-2-ol;bromomethane

(Z)-3-amino-4-[N-[2-(2-chlorophenyl)ethyl]anilino]-2-methylbut-3-en-2-ol;bromomethane (PubChem CID 143386207) has the molecular formula C20H26BrClN2O and a molecular weight of 425.80 g/mol. Its IUPAC name is (Z)-3-amino-4-[N-[2-(2-chlorophenyl)ethyl]anilino]-2-methylbut-3-en-2-ol;bromomethane.

Molecular Properties

Compound Name(Z)-3-amino-4-[N-[2-(2-chlorophenyl)ethyl]anilino]-2-methylbut-3-en-2-ol;bromomethane
PubChem CID143386207
Molecular FormulaC20H26BrClN2O
Molecular Weight425.80 g/mol
Exact Mass424.09
IUPAC Name(Z)-3-amino-4-[N-[2-(2-chlorophenyl)ethyl]anilino]-2-methylbut-3-en-2-ol;bromomethane
SMILESCBr.CC(C)(O)/C(N)=C/N(CCc1ccccc1Cl)c1ccccc1
InChIInChI=1S/C19H23ClN2O.CH3Br/c1-19(2,23)18(21)14-22(16-9-4-3-5-10-16)13-12-15-8-6-7-11-17(15)20;1-2/h3-11,14,23H,12-13,21H2,1-2H3;1H3/b18-14-;
InChIKeyVJRXPUYRSOQHKZ-NYAKATHWSA-N
XLogP4.97
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.80
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-4-[N-[2-(2-chlorophenyl)ethyl]anilino]-2-methylbut-3-en-2-ol;bromomethane?
The IUPAC name of (Z)-3-amino-4-[N-[2-(2-chlorophenyl)ethyl]anilino]-2-methylbut-3-en-2-ol;bromomethane (CID 143386207) is (Z)-3-amino-4-[N-[2-(2-chlorophenyl)ethyl]anilino]-2-methylbut-3-en-2-ol;bromomethane.
What is the SMILES notation for (Z)-3-amino-4-[N-[2-(2-chlorophenyl)ethyl]anilino]-2-methylbut-3-en-2-ol;bromomethane?
The canonical SMILES for (Z)-3-amino-4-[N-[2-(2-chlorophenyl)ethyl]anilino]-2-methylbut-3-en-2-ol;bromomethane is CBr.CC(C)(O)/C(N)=C/N(CCc1ccccc1Cl)c1ccccc1.
What is the InChIKey of (Z)-3-amino-4-[N-[2-(2-chlorophenyl)ethyl]anilino]-2-methylbut-3-en-2-ol;bromomethane?
The InChIKey is VJRXPUYRSOQHKZ-NYAKATHWSA-N. The full InChI is InChI=1S/C19H23ClN2O.CH3Br/c1-19(2,23)18(21)14-22(16-9-4-3-5-10-16)13-12-15-8-6-7-11-17(15)20;1-2/h3-11,14,23H,12-13,21H2,1-2H3;1H3/b18-14-;.
What are the key properties of (Z)-3-amino-4-[N-[2-(2-chlorophenyl)ethyl]anilino]-2-methylbut-3-en-2-ol;bromomethane?
(Z)-3-amino-4-[N-[2-(2-chlorophenyl)ethyl]anilino]-2-methylbut-3-en-2-ol;bromomethane has a molecular weight of 425.80 g/mol, XLogP of 4.97, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-4-[N-[2-(2-chlorophenyl)ethyl]anilino]-2-methylbut-3-en-2-ol;bromomethane is sourced from PubChem (CID 143386207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).