(E)-4-[2-(2-methyl-5-propan-2-ylphenyl)ethylamino]but-2-enoic acid

C16H23NO2 — CID 115237295

IUPAC(E)-4-[2-(2-methyl-5-propan-2-ylphenyl)ethylamino]but-2-enoic acid
SMILESCc1ccc(C(C)C)cc1CCNC/C=C/C(=O)O
InChIInChI=1S/C16H23NO2/c1-12(2)14-7-6-13(3)15(11-14)8-10-17-9-4-5-16(18)19/h4-7,11-12,17H,8-10H2,1-3H3,(H,18,19)/b5-4+
InChIKeyRHLUIEQKNVJDHV-SNAWJCMRSA-N
MW261.37 g/mol
LogP2.89
Rot. Bonds7

About (E)-4-[2-(2-methyl-5-propan-2-ylphenyl)ethylamino]but-2-enoic acid

(E)-4-[2-(2-methyl-5-propan-2-ylphenyl)ethylamino]but-2-enoic acid (PubChem CID 115237295) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is (E)-4-[2-(2-methyl-5-propan-2-ylphenyl)ethylamino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[2-(2-methyl-5-propan-2-ylphenyl)ethylamino]but-2-enoic acid
PubChem CID115237295
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name(E)-4-[2-(2-methyl-5-propan-2-ylphenyl)ethylamino]but-2-enoic acid
SMILESCc1ccc(C(C)C)cc1CCNC/C=C/C(=O)O
InChIInChI=1S/C16H23NO2/c1-12(2)14-7-6-13(3)15(11-14)8-10-17-9-4-5-16(18)19/h4-7,11-12,17H,8-10H2,1-3H3,(H,18,19)/b5-4+
InChIKeyRHLUIEQKNVJDHV-SNAWJCMRSA-N
XLogP2.89
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-4-[2-(2-methyl-5-propan-2-ylphenyl)ethylamino]but-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-(2-methyl-5-propan-2-ylphenyl)ethylamino]-3-oxopropanoic acid
CID 115163540
N-ethyl-N'-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]ethane-1,2-diamine
CID 115206022
(E)-4-[2-(4-methylphenyl)ethylamino]but-2-enoic acid
CID 115237246
N-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]cyclopentanamine
CID 96662680
N'-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]butane-1,4-diamine
CID 115201433
2-amino-3-hydroxy-N-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]propanamide
CID 115180083
2-(2-methyl-5-propan-2-ylphenyl)acetaldehyde
CID 87494149
1-N-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]pentane-1,4-diamine
CID 115204032
1-[[2-(2-methyl-5-propan-2-ylphenyl)ethylamino]methyl]cyclopropan-1-amine
CID 115256942
2-(diethylamino)-N-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]acetamide;hydrochloride
CID 21127305
1-methyl-2-(2-phenylethyl)-4-propan-2-ylbenzene
CID 142112281
3-methyl-2-[(2-methyl-5-propan-2-ylphenyl)methyl]butanoic acid
CID 116930702

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-(2-methyl-5-propan-2-ylphenyl)ethylamino]but-2-enoic acid?
The IUPAC name of (E)-4-[2-(2-methyl-5-propan-2-ylphenyl)ethylamino]but-2-enoic acid (CID 115237295) is (E)-4-[2-(2-methyl-5-propan-2-ylphenyl)ethylamino]but-2-enoic acid.
What is the SMILES notation for (E)-4-[2-(2-methyl-5-propan-2-ylphenyl)ethylamino]but-2-enoic acid?
The canonical SMILES for (E)-4-[2-(2-methyl-5-propan-2-ylphenyl)ethylamino]but-2-enoic acid is Cc1ccc(C(C)C)cc1CCNC/C=C/C(=O)O.
What is the InChIKey of (E)-4-[2-(2-methyl-5-propan-2-ylphenyl)ethylamino]but-2-enoic acid?
The InChIKey is RHLUIEQKNVJDHV-SNAWJCMRSA-N. The full InChI is InChI=1S/C16H23NO2/c1-12(2)14-7-6-13(3)15(11-14)8-10-17-9-4-5-16(18)19/h4-7,11-12,17H,8-10H2,1-3H3,(H,18,19)/b5-4+.
What are the key properties of (E)-4-[2-(2-methyl-5-propan-2-ylphenyl)ethylamino]but-2-enoic acid?
(E)-4-[2-(2-methyl-5-propan-2-ylphenyl)ethylamino]but-2-enoic acid has a molecular weight of 261.37 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-(2-methyl-5-propan-2-ylphenyl)ethylamino]but-2-enoic acid is sourced from PubChem (CID 115237295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).