3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(Z)-but-2-enedioic acid

C20H23BrN2O4 — CID 5281067

IUPAC3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(Z)-but-2-enedioic acid
SMILESCN(C)CCC(c1ccc(Br)cc1)c1ccccn1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C16H19BrN2.C4H4O4/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13;5-3(6)1-2-4(7)8/h3-9,11,15H,10,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeySRGKFVAASLQVBO-BTJKTKAUSA-N
MW435.32 g/mol
LogP3.64
Rot. Bonds7

About 3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(Z)-but-2-enedioic acid

3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(Z)-but-2-enedioic acid (PubChem CID 5281067) has the molecular formula C20H23BrN2O4 and a molecular weight of 435.32 g/mol. Its IUPAC name is 3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(Z)-but-2-enedioic acid.

Molecular Properties

Compound Name3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(Z)-but-2-enedioic acid
PubChem CID5281067
Molecular FormulaC20H23BrN2O4
Molecular Weight435.32 g/mol
Exact Mass434.08
IUPAC Name3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(Z)-but-2-enedioic acid
SMILESCN(C)CCC(c1ccc(Br)cc1)c1ccccn1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C16H19BrN2.C4H4O4/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13;5-3(6)1-2-4(7)8/h3-9,11,15H,10,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeySRGKFVAASLQVBO-BTJKTKAUSA-N
XLogP3.64
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.32
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(Z)-but-2-enedioic acid?
The IUPAC name of 3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(Z)-but-2-enedioic acid (CID 5281067) is 3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(Z)-but-2-enedioic acid.
What is the SMILES notation for 3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(Z)-but-2-enedioic acid?
The canonical SMILES for 3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(Z)-but-2-enedioic acid is CN(C)CCC(c1ccc(Br)cc1)c1ccccn1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of 3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(Z)-but-2-enedioic acid?
The InChIKey is SRGKFVAASLQVBO-BTJKTKAUSA-N. The full InChI is InChI=1S/C16H19BrN2.C4H4O4/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13;5-3(6)1-2-4(7)8/h3-9,11,15H,10,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of 3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(Z)-but-2-enedioic acid?
3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(Z)-but-2-enedioic acid has a molecular weight of 435.32 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(Z)-but-2-enedioic acid is sourced from PubChem (CID 5281067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).