(Z)-4-[3-[benzyl(methyl)amino]propylamino]-2-methylbut-2-enoic acid

C16H24N2O2 — CID 103233458

IUPAC(Z)-4-[3-[benzyl(methyl)amino]propylamino]-2-methylbut-2-enoic acid
SMILESC/C(=C/CNCCCN(C)Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H24N2O2/c1-14(16(19)20)9-11-17-10-6-12-18(2)13-15-7-4-3-5-8-15/h3-5,7-9,17H,6,10-13H2,1-2H3,(H,19,20)/b14-9-
InChIKeyGHFWUBVQOZFZII-ZROIWOOFSA-N
MW276.38 g/mol
LogP2.13
Rot. Bonds9

About (Z)-4-[3-[benzyl(methyl)amino]propylamino]-2-methylbut-2-enoic acid

(Z)-4-[3-[benzyl(methyl)amino]propylamino]-2-methylbut-2-enoic acid (PubChem CID 103233458) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is (Z)-4-[3-[benzyl(methyl)amino]propylamino]-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[3-[benzyl(methyl)amino]propylamino]-2-methylbut-2-enoic acid
PubChem CID103233458
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name(Z)-4-[3-[benzyl(methyl)amino]propylamino]-2-methylbut-2-enoic acid
SMILESC/C(=C/CNCCCN(C)Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H24N2O2/c1-14(16(19)20)9-11-17-10-6-12-18(2)13-15-7-4-3-5-8-15/h3-5,7-9,17H,6,10-13H2,1-2H3,(H,19,20)/b14-9-
InChIKeyGHFWUBVQOZFZII-ZROIWOOFSA-N
XLogP2.13
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-benzyl-N'-methyl-N-(3-methylbut-2-enyl)ethane-1,2-diamine
CID 131135869
N'-benzyl-N-[2-(dimethylamino)ethyl]-N'-methylpropane-1,3-diamine
CID 28577551
N-benzyl-N-methyl-1-phenylmethanamine;oxalic acid
CID 163328136
2-[3-[benzyl(methyl)amino]propylamino]-N-ethylacetamide
CID 28577544
N-[3-[benzyl(methyl)amino]propyl]-5-chloropentanamide
CID 28971541
N'-benzyl-N-(cyclobutylmethyl)-N'-methylpropane-1,3-diamine
CID 65459626
tert-butyl 2-[3-[benzyl(methyl)amino]propylamino]acetate
CID 60680973
2-[3-[benzyl(methyl)amino]propylamino]-N'-hydroxyethanimidamide
CID 77025961
2-[3-[benzyl(methyl)amino]propylamino]-N-methylpropanamide
CID 43089029
(Z)-2-methyl-4-[2-(3-methylphenyl)ethylamino]but-2-enoic acid
CID 103247981
N-[3-[benzyl(methyl)amino]propyl]-N-methylacetamide
CID 71063617
2-[3-[benzyl(methyl)amino]propylamino]-1-pyrrolidin-1-ylethanone
CID 28577546

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[3-[benzyl(methyl)amino]propylamino]-2-methylbut-2-enoic acid?
The IUPAC name of (Z)-4-[3-[benzyl(methyl)amino]propylamino]-2-methylbut-2-enoic acid (CID 103233458) is (Z)-4-[3-[benzyl(methyl)amino]propylamino]-2-methylbut-2-enoic acid.
What is the SMILES notation for (Z)-4-[3-[benzyl(methyl)amino]propylamino]-2-methylbut-2-enoic acid?
The canonical SMILES for (Z)-4-[3-[benzyl(methyl)amino]propylamino]-2-methylbut-2-enoic acid is C/C(=C/CNCCCN(C)Cc1ccccc1)C(=O)O.
What is the InChIKey of (Z)-4-[3-[benzyl(methyl)amino]propylamino]-2-methylbut-2-enoic acid?
The InChIKey is GHFWUBVQOZFZII-ZROIWOOFSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-14(16(19)20)9-11-17-10-6-12-18(2)13-15-7-4-3-5-8-15/h3-5,7-9,17H,6,10-13H2,1-2H3,(H,19,20)/b14-9-.
What are the key properties of (Z)-4-[3-[benzyl(methyl)amino]propylamino]-2-methylbut-2-enoic acid?
(Z)-4-[3-[benzyl(methyl)amino]propylamino]-2-methylbut-2-enoic acid has a molecular weight of 276.38 g/mol, XLogP of 2.13, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[3-[benzyl(methyl)amino]propylamino]-2-methylbut-2-enoic acid is sourced from PubChem (CID 103233458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).