(E)-but-2-enedioic acid;(4,4-diphenylcyclohexyl)methanamine

C23H27NO4 — CID 6446762

IUPAC(E)-but-2-enedioic acid;(4,4-diphenylcyclohexyl)methanamine
SMILESNCC1CCC(c2ccccc2)(c2ccccc2)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H23N.C4H4O4/c20-15-16-11-13-19(14-12-16,17-7-3-1-4-8-17)18-9-5-2-6-10-18;5-3(6)1-2-4(7)8/h1-10,16H,11-15,20H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyOKEYPCQOXDXOCG-WLHGVMLRSA-N
MW381.47 g/mol
LogP3.83
Rot. Bonds5

About (E)-but-2-enedioic acid;(4,4-diphenylcyclohexyl)methanamine

(E)-but-2-enedioic acid;(4,4-diphenylcyclohexyl)methanamine (PubChem CID 6446762) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;(4,4-diphenylcyclohexyl)methanamine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;(4,4-diphenylcyclohexyl)methanamine
PubChem CID6446762
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Name(E)-but-2-enedioic acid;(4,4-diphenylcyclohexyl)methanamine
SMILESNCC1CCC(c2ccccc2)(c2ccccc2)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H23N.C4H4O4/c20-15-16-11-13-19(14-12-16,17-7-3-1-4-8-17)18-9-5-2-6-10-18;5-3(6)1-2-4(7)8/h1-10,16H,11-15,20H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyOKEYPCQOXDXOCG-WLHGVMLRSA-N
XLogP3.83
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Ppbp maleate
CID 11682970
Benzeneethanamine, 4-pentyl-alpha-methyl-, (Z)-2-butenedioate (1:1)
CID 6445250
Benzeneethanamine, 4-hexyl-alpha-methyl-, (E)-2-butenedioate (1:1)
CID 6445251
Benzeneethanamine, 4-heptyl-alpha-methyl-, (Z)-2-butenedioate (1:1)
CID 6445252
Cpg 191
CID 6445880
Cycloheptylamine, 4,4-diphenyl-, maleate
CID 6435061
Cycloheptylamine, 4,4-diphenyl-N-methyl-, maleate
CID 6435062
1-Naphthalenemethanamine, 1,2,3,4-tetrahydro-8-ethyl-N-(2-phenylethyl)-, (Z)-2-butenedioate
CID 6435686
Benzenepropanamine, gamma-phenyl-N,N,gamma-trimethyl-, (Z)-2-butenedioate (1:1)
CID 6445494
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

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;(4,4-diphenylcyclohexyl)methanamine?
The IUPAC name of (E)-but-2-enedioic acid;(4,4-diphenylcyclohexyl)methanamine (CID 6446762) is (E)-but-2-enedioic acid;(4,4-diphenylcyclohexyl)methanamine.
What is the SMILES notation for (E)-but-2-enedioic acid;(4,4-diphenylcyclohexyl)methanamine?
The canonical SMILES for (E)-but-2-enedioic acid;(4,4-diphenylcyclohexyl)methanamine is NCC1CCC(c2ccccc2)(c2ccccc2)CC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;(4,4-diphenylcyclohexyl)methanamine?
The InChIKey is OKEYPCQOXDXOCG-WLHGVMLRSA-N. The full InChI is InChI=1S/C19H23N.C4H4O4/c20-15-16-11-13-19(14-12-16,17-7-3-1-4-8-17)18-9-5-2-6-10-18;5-3(6)1-2-4(7)8/h1-10,16H,11-15,20H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;(4,4-diphenylcyclohexyl)methanamine?
(E)-but-2-enedioic acid;(4,4-diphenylcyclohexyl)methanamine has a molecular weight of 381.47 g/mol, XLogP of 3.83, 5 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;(4,4-diphenylcyclohexyl)methanamine is sourced from PubChem (CID 6446762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).