methyl (E)-3-[4-[(1-adamantylamino)methyl]phenyl]prop-2-enoate

C21H27NO2 — CID 58415743

IUPACmethyl (E)-3-[4-[(1-adamantylamino)methyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(CNC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C21H27NO2/c1-24-20(23)7-6-15-2-4-16(5-3-15)14-22-21-11-17-8-18(12-21)10-19(9-17)13-21/h2-7,17-19,22H,8-14H2,1H3/b7-6+
InChIKeyIYHYNLZDRSPAJR-VOTSOKGWSA-N
MW325.45 g/mol
LogP3.93
Rot. Bonds5

About methyl (E)-3-[4-[(1-adamantylamino)methyl]phenyl]prop-2-enoate

methyl (E)-3-[4-[(1-adamantylamino)methyl]phenyl]prop-2-enoate (PubChem CID 58415743) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is methyl (E)-3-[4-[(1-adamantylamino)methyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-[(1-adamantylamino)methyl]phenyl]prop-2-enoate
PubChem CID58415743
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Namemethyl (E)-3-[4-[(1-adamantylamino)methyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(CNC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C21H27NO2/c1-24-20(23)7-6-15-2-4-16(5-3-15)14-22-21-11-17-8-18(12-21)10-19(9-17)13-21/h2-7,17-19,22H,8-14H2,1H3/b7-6+
InChIKeyIYHYNLZDRSPAJR-VOTSOKGWSA-N
XLogP3.93
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-[(1-adamantylamino)methyl]phenyl]-N-(2-aminophenyl)prop-2-enamide
CID 46199541
methyl (E)-3-[4-[[2-(2-adamantyl)ethylamino]methyl]phenyl]prop-2-enoate
CID 71600856
(E)-3-[4-[[(3-ethoxy-1-adamantyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 46199390
(E)-3-[4-[[[(5S,7R)-3-chloro-1-adamantyl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 71600457
(E)-N-hydroxy-3-[4-[[[3-(hydroxymethyl)-1-adamantyl]amino]methyl]phenyl]prop-2-enamide
CID 73353364
cyclopentyl 1-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]methylamino]cyclopentane-1-carboxylate
CID 67955681
methyl (E)-3-[4-[[2-(2-adamantyl)ethoxycarbonylamino]methyl]phenyl]prop-2-enoate
CID 67394896
methyl (E)-3-[4-(iodomethyl)phenyl]prop-2-enoate
CID 121222493
methyl (E)-3-[4-(2-oxoethyl)phenyl]prop-2-enoate
CID 10465506
methyl (E)-3-[4-(2-bromoethyl)phenyl]prop-2-enoate
CID 174680836
methyl 3-[4-(2-methylpropyl)phenyl]prop-2-enoate
CID 139892632
N-[(4-trimethylsilylphenyl)methyl]adamantan-1-amine
CID 71609932

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-[(1-adamantylamino)methyl]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-[(1-adamantylamino)methyl]phenyl]prop-2-enoate (CID 58415743) is methyl (E)-3-[4-[(1-adamantylamino)methyl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-[(1-adamantylamino)methyl]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-[(1-adamantylamino)methyl]phenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(CNC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of methyl (E)-3-[4-[(1-adamantylamino)methyl]phenyl]prop-2-enoate?
The InChIKey is IYHYNLZDRSPAJR-VOTSOKGWSA-N. The full InChI is InChI=1S/C21H27NO2/c1-24-20(23)7-6-15-2-4-16(5-3-15)14-22-21-11-17-8-18(12-21)10-19(9-17)13-21/h2-7,17-19,22H,8-14H2,1H3/b7-6+.
What are the key properties of methyl (E)-3-[4-[(1-adamantylamino)methyl]phenyl]prop-2-enoate?
methyl (E)-3-[4-[(1-adamantylamino)methyl]phenyl]prop-2-enoate has a molecular weight of 325.45 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-[(1-adamantylamino)methyl]phenyl]prop-2-enoate is sourced from PubChem (CID 58415743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).