2-methylbutyl (E)-3-[4-[(4-aminocyclohexyl)methylamino]phenyl]prop-2-enoate

C21H32N2O2 — CID 59230395

IUPAC2-methylbutyl (E)-3-[4-[(4-aminocyclohexyl)methylamino]phenyl]prop-2-enoate
SMILESCCC(C)COC(=O)/C=C/c1ccc(NCC2CCC(N)CC2)cc1
InChIInChI=1S/C21H32N2O2/c1-3-16(2)15-25-21(24)13-8-17-6-11-20(12-7-17)23-14-18-4-9-19(22)10-5-18/h6-8,11-13,16,18-19,23H,3-5,9-10,14-15,22H2,1-2H3/b13-8+
InChIKeyJEJPPAMZGTVRSY-MDWZMJQESA-N
MW344.50 g/mol
LogP4.22
Rot. Bonds8

About 2-methylbutyl (E)-3-[4-[(4-aminocyclohexyl)methylamino]phenyl]prop-2-enoate

2-methylbutyl (E)-3-[4-[(4-aminocyclohexyl)methylamino]phenyl]prop-2-enoate (PubChem CID 59230395) has the molecular formula C21H32N2O2 and a molecular weight of 344.50 g/mol. Its IUPAC name is 2-methylbutyl (E)-3-[4-[(4-aminocyclohexyl)methylamino]phenyl]prop-2-enoate.

Molecular Properties

Compound Name2-methylbutyl (E)-3-[4-[(4-aminocyclohexyl)methylamino]phenyl]prop-2-enoate
PubChem CID59230395
Molecular FormulaC21H32N2O2
Molecular Weight344.50 g/mol
Exact Mass344.25
IUPAC Name2-methylbutyl (E)-3-[4-[(4-aminocyclohexyl)methylamino]phenyl]prop-2-enoate
SMILESCCC(C)COC(=O)/C=C/c1ccc(NCC2CCC(N)CC2)cc1
InChIInChI=1S/C21H32N2O2/c1-3-16(2)15-25-21(24)13-8-17-6-11-20(12-7-17)23-14-18-4-9-19(22)10-5-18/h6-8,11-13,16,18-19,23H,3-5,9-10,14-15,22H2,1-2H3/b13-8+
InChIKeyJEJPPAMZGTVRSY-MDWZMJQESA-N
XLogP4.22
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methylbutyl (E)-3-[4-(5-aminopentanoylamino)phenyl]prop-2-enoate
CID 89214973
3-[4-[(4-methylcyclohexyl)methylamino]phenyl]prop-2-enoic acid
CID 57114204
1-[4-[(4-aminocyclohexyl)methylamino]phenyl]ethanone
CID 59230003
imino-[4-[(E)-3-(2-methylbutoxy)-3-oxoprop-1-enyl]phenyl]-oxidoazanium
CID 173368703
[4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]oxymethyl]cyclohexyl]methyl 2-methylbutanoate
CID 153307202
2-methylbutyl (E)-3-[4-[(4-methoxyphenyl)methylideneamino]phenyl]prop-2-enoate
CID 5379338
[(2S)-2-methylbutyl] 3-[4-[(4-methoxyphenyl)methylideneamino]phenyl]prop-2-enoate
CID 2735084
2-[(4-aminocyclohexyl)methylamino]fluoren-9-one;4-[4-[(4-aminocyclohexyl)methylamino]phenyl]benzonitrile;N-[(4-aminocyclohexyl)methyl]-2-methoxydibenzofuran-3-amine;N-[(4-aminocyclohexyl)methyl]-3-phenoxyaniline;N-[(4-aminocyclohexyl)methyl]-4-(4-phenylphenyl)aniline;2-methylbutyl (E)-3-[4-[(4-aminocyclohexyl)methylamino]phenyl]prop-2-enoate;hexakis(2-methylpropane-2-sulfinate)
CID 161301069
[(2R)-2-methylbutyl] (E)-3-[4-(5-butylpyrimidin-2-yl)phenyl]prop-2-enoate
CID 67802373
N-[(4-aminocyclohexyl)methyl]-4-tert-butylaniline
CID 59230557
N-[4-[(4-aminocyclohexyl)methylamino]phenyl]cyclohexanecarboxamide
CID 59230846
[(2R)-2-methylbutyl] 3-[4-(5-pentylpyrimidin-2-yl)phenyl]prop-2-enoate
CID 54224519

Frequently Asked Questions

What is the IUPAC name of 2-methylbutyl (E)-3-[4-[(4-aminocyclohexyl)methylamino]phenyl]prop-2-enoate?
The IUPAC name of 2-methylbutyl (E)-3-[4-[(4-aminocyclohexyl)methylamino]phenyl]prop-2-enoate (CID 59230395) is 2-methylbutyl (E)-3-[4-[(4-aminocyclohexyl)methylamino]phenyl]prop-2-enoate.
What is the SMILES notation for 2-methylbutyl (E)-3-[4-[(4-aminocyclohexyl)methylamino]phenyl]prop-2-enoate?
The canonical SMILES for 2-methylbutyl (E)-3-[4-[(4-aminocyclohexyl)methylamino]phenyl]prop-2-enoate is CCC(C)COC(=O)/C=C/c1ccc(NCC2CCC(N)CC2)cc1.
What is the InChIKey of 2-methylbutyl (E)-3-[4-[(4-aminocyclohexyl)methylamino]phenyl]prop-2-enoate?
The InChIKey is JEJPPAMZGTVRSY-MDWZMJQESA-N. The full InChI is InChI=1S/C21H32N2O2/c1-3-16(2)15-25-21(24)13-8-17-6-11-20(12-7-17)23-14-18-4-9-19(22)10-5-18/h6-8,11-13,16,18-19,23H,3-5,9-10,14-15,22H2,1-2H3/b13-8+.
What are the key properties of 2-methylbutyl (E)-3-[4-[(4-aminocyclohexyl)methylamino]phenyl]prop-2-enoate?
2-methylbutyl (E)-3-[4-[(4-aminocyclohexyl)methylamino]phenyl]prop-2-enoate has a molecular weight of 344.50 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutyl (E)-3-[4-[(4-aminocyclohexyl)methylamino]phenyl]prop-2-enoate is sourced from PubChem (CID 59230395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).