(Z)-but-2-enedioic acid;1-(4-pentylphenyl)propan-2-amine

C18H27NO4 — CID 6445250

IUPAC(Z)-but-2-enedioic acid;1-(4-pentylphenyl)propan-2-amine
SMILESCCCCCc1ccc(CC(C)N)cc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C14H23N.C4H4O4/c1-3-4-5-6-13-7-9-14(10-8-13)11-12(2)15;5-3(6)1-2-4(7)8/h7-10,12H,3-6,11,15H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyPTNUCXBIRDUKMT-BTJKTKAUSA-N
MW321.42 g/mol
LogP3.02
Rot. Bonds8

About (Z)-but-2-enedioic acid;1-(4-pentylphenyl)propan-2-amine

(Z)-but-2-enedioic acid;1-(4-pentylphenyl)propan-2-amine (PubChem CID 6445250) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;1-(4-pentylphenyl)propan-2-amine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;1-(4-pentylphenyl)propan-2-amine
PubChem CID6445250
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Name(Z)-but-2-enedioic acid;1-(4-pentylphenyl)propan-2-amine
SMILESCCCCCc1ccc(CC(C)N)cc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C14H23N.C4H4O4/c1-3-4-5-6-13-7-9-14(10-8-13)11-12(2)15;5-3(6)1-2-4(7)8/h7-10,12H,3-6,11,15H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyPTNUCXBIRDUKMT-BTJKTKAUSA-N
XLogP3.02
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.02
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-hexyl-alpha-methyl-, (E)-2-butenedioate (1:1)
CID 6445251
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 (Z)-but-2-enedioic acid;1-(4-pentylphenyl)propan-2-amine?
The IUPAC name of (Z)-but-2-enedioic acid;1-(4-pentylphenyl)propan-2-amine (CID 6445250) is (Z)-but-2-enedioic acid;1-(4-pentylphenyl)propan-2-amine.
What is the SMILES notation for (Z)-but-2-enedioic acid;1-(4-pentylphenyl)propan-2-amine?
The canonical SMILES for (Z)-but-2-enedioic acid;1-(4-pentylphenyl)propan-2-amine is CCCCCc1ccc(CC(C)N)cc1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;1-(4-pentylphenyl)propan-2-amine?
The InChIKey is PTNUCXBIRDUKMT-BTJKTKAUSA-N. The full InChI is InChI=1S/C14H23N.C4H4O4/c1-3-4-5-6-13-7-9-14(10-8-13)11-12(2)15;5-3(6)1-2-4(7)8/h7-10,12H,3-6,11,15H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;1-(4-pentylphenyl)propan-2-amine?
(Z)-but-2-enedioic acid;1-(4-pentylphenyl)propan-2-amine has a molecular weight of 321.42 g/mol, XLogP of 3.02, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;1-(4-pentylphenyl)propan-2-amine is sourced from PubChem (CID 6445250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).