(Z)-3-[(2-bromophenyl)methylamino]-N-butan-2-yl-2-cyanoprop-2-enamide

C15H18BrN3O — CID 108834620

IUPAC(Z)-3-[(2-bromophenyl)methylamino]-N-butan-2-yl-2-cyanoprop-2-enamide
SMILESCCC(C)NC(=O)/C(C#N)=C\NCc1ccccc1Br
InChIInChI=1S/C15H18BrN3O/c1-3-11(2)19-15(20)13(8-17)10-18-9-12-6-4-5-7-14(12)16/h4-7,10-11,18H,3,9H2,1-2H3,(H,19,20)/b13-10-
InChIKeyZQZFPDWWAJBYIO-RAXLEYEMSA-N
MW336.23 g/mol
LogP2.86
Rot. Bonds6

About (Z)-3-[(2-bromophenyl)methylamino]-N-butan-2-yl-2-cyanoprop-2-enamide

(Z)-3-[(2-bromophenyl)methylamino]-N-butan-2-yl-2-cyanoprop-2-enamide (PubChem CID 108834620) has the molecular formula C15H18BrN3O and a molecular weight of 336.23 g/mol. Its IUPAC name is (Z)-3-[(2-bromophenyl)methylamino]-N-butan-2-yl-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[(2-bromophenyl)methylamino]-N-butan-2-yl-2-cyanoprop-2-enamide
PubChem CID108834620
Molecular FormulaC15H18BrN3O
Molecular Weight336.23 g/mol
Exact Mass335.06
IUPAC Name(Z)-3-[(2-bromophenyl)methylamino]-N-butan-2-yl-2-cyanoprop-2-enamide
SMILESCCC(C)NC(=O)/C(C#N)=C\NCc1ccccc1Br
InChIInChI=1S/C15H18BrN3O/c1-3-11(2)19-15(20)13(8-17)10-18-9-12-6-4-5-7-14(12)16/h4-7,10-11,18H,3,9H2,1-2H3,(H,19,20)/b13-10-
InChIKeyZQZFPDWWAJBYIO-RAXLEYEMSA-N
XLogP2.86
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-benzhydryl-3-[(2-bromophenyl)methylamino]-2-cyanoprop-2-enamide
CID 108840575
(Z)-3-[(2-bromophenyl)methylamino]-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 108820853
(Z)-3-[(2-bromophenyl)methylamino]-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
CID 108855430
(Z)-2-cyano-3-[(2-methylphenyl)methylamino]-N-propan-2-ylprop-2-enamide
CID 108829789
2-[[(Z)-3-[2-(2-bromophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108845007
(Z)-N-(4-acetylphenyl)-3-[(2-bromophenyl)methylamino]-2-cyanoprop-2-enamide
CID 108856549
(Z)-N-butan-2-yl-2-cyano-3-(2-propan-2-ylanilino)prop-2-enamide
CID 108834314
(Z)-N-butan-2-yl-2-cyano-3-(methylamino)prop-2-enamide
CID 108834487
(Z)-3-[(2-bromophenyl)methylamino]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 108860604
2-[[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]amino]acetic acid
CID 108834366
(Z)-N-butan-2-yl-2-cyano-3-(3-methylanilino)prop-2-enamide
CID 108834405
(Z)-3-[(2-bromophenyl)methylamino]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837591

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(2-bromophenyl)methylamino]-N-butan-2-yl-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-3-[(2-bromophenyl)methylamino]-N-butan-2-yl-2-cyanoprop-2-enamide (CID 108834620) is (Z)-3-[(2-bromophenyl)methylamino]-N-butan-2-yl-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-3-[(2-bromophenyl)methylamino]-N-butan-2-yl-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-3-[(2-bromophenyl)methylamino]-N-butan-2-yl-2-cyanoprop-2-enamide is CCC(C)NC(=O)/C(C#N)=C\NCc1ccccc1Br.
What is the InChIKey of (Z)-3-[(2-bromophenyl)methylamino]-N-butan-2-yl-2-cyanoprop-2-enamide?
The InChIKey is ZQZFPDWWAJBYIO-RAXLEYEMSA-N. The full InChI is InChI=1S/C15H18BrN3O/c1-3-11(2)19-15(20)13(8-17)10-18-9-12-6-4-5-7-14(12)16/h4-7,10-11,18H,3,9H2,1-2H3,(H,19,20)/b13-10-.
What are the key properties of (Z)-3-[(2-bromophenyl)methylamino]-N-butan-2-yl-2-cyanoprop-2-enamide?
(Z)-3-[(2-bromophenyl)methylamino]-N-butan-2-yl-2-cyanoprop-2-enamide has a molecular weight of 336.23 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(2-bromophenyl)methylamino]-N-butan-2-yl-2-cyanoprop-2-enamide is sourced from PubChem (CID 108834620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).