(E)-but-2-enedioic acid;1-(4-hexylphenyl)propan-2-amine

C19H29NO4 — CID 6445251

IUPAC(E)-but-2-enedioic acid;1-(4-hexylphenyl)propan-2-amine
SMILESCCCCCCc1ccc(CC(C)N)cc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C15H25N.C4H4O4/c1-3-4-5-6-7-14-8-10-15(11-9-14)12-13(2)16;5-3(6)1-2-4(7)8/h8-11,13H,3-7,12,16H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyPQNASTZGVOWIOW-WLHGVMLRSA-N
MW335.44 g/mol
LogP3.41
Rot. Bonds9

About (E)-but-2-enedioic acid;1-(4-hexylphenyl)propan-2-amine

(E)-but-2-enedioic acid;1-(4-hexylphenyl)propan-2-amine (PubChem CID 6445251) has the molecular formula C19H29NO4 and a molecular weight of 335.44 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-(4-hexylphenyl)propan-2-amine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;1-(4-hexylphenyl)propan-2-amine
PubChem CID6445251
Molecular FormulaC19H29NO4
Molecular Weight335.44 g/mol
Exact Mass335.21
IUPAC Name(E)-but-2-enedioic acid;1-(4-hexylphenyl)propan-2-amine
SMILESCCCCCCc1ccc(CC(C)N)cc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C15H25N.C4H4O4/c1-3-4-5-6-7-14-8-10-15(11-9-14)12-13(2)16;5-3(6)1-2-4(7)8/h8-11,13H,3-7,12,16H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyPQNASTZGVOWIOW-WLHGVMLRSA-N
XLogP3.41
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 53.41
H-Bond Donors ≤ 53
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

CB 2201
CID 6444786
Benzeneethanamine, 4-butyl-N,alpha-dimethyl-, (E)-2-butenedioate (1:1)
CID 6445249
Benzeneethanamine, 4-pentyl-alpha-methyl-, (Z)-2-butenedioate (1:1)
CID 6445250
Benzeneethanamine, 4-heptyl-alpha-methyl-, (Z)-2-butenedioate (1:1)
CID 6445252
4-Amino-5-phenyl-pent-2-enoic acid methyl ester
CID 5370455
Cycloheptylamine, 4,4-diphenyl-, maleate
CID 6435061
Cycloheptylamine, 4,4-diphenyl-N-methyl-, maleate
CID 6435062
Hydrazine, (2-(3,4-xylyloxy)ethyl)-, maleate
CID 6435550
Spiro(5H-dibenzo(a,d)cycloheptene-5,1'-cyclohex-2'-en)-4'-amine, (Z)-2-butenedioate (1:1)
CID 6445879
2-Cyclohexen-1-amine, 5,5-diphenyl-N-methyl-, maleate
CID 6446304
Cyclohexanamine, 4,4-diphenyl-, maleate
CID 6446305
Benzenepropanamine, alpha,alpha-dimethyl-gamma-phenyl, maleate
CID 6446306

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;1-(4-hexylphenyl)propan-2-amine?
The IUPAC name of (E)-but-2-enedioic acid;1-(4-hexylphenyl)propan-2-amine (CID 6445251) is (E)-but-2-enedioic acid;1-(4-hexylphenyl)propan-2-amine.
What is the SMILES notation for (E)-but-2-enedioic acid;1-(4-hexylphenyl)propan-2-amine?
The canonical SMILES for (E)-but-2-enedioic acid;1-(4-hexylphenyl)propan-2-amine is CCCCCCc1ccc(CC(C)N)cc1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;1-(4-hexylphenyl)propan-2-amine?
The InChIKey is PQNASTZGVOWIOW-WLHGVMLRSA-N. The full InChI is InChI=1S/C15H25N.C4H4O4/c1-3-4-5-6-7-14-8-10-15(11-9-14)12-13(2)16;5-3(6)1-2-4(7)8/h8-11,13H,3-7,12,16H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;1-(4-hexylphenyl)propan-2-amine?
(E)-but-2-enedioic acid;1-(4-hexylphenyl)propan-2-amine has a molecular weight of 335.44 g/mol, XLogP of 3.41, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;1-(4-hexylphenyl)propan-2-amine is sourced from PubChem (CID 6445251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).