N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]adamantan-1-amine

C21H28BrNO2 — CID 4715795

IUPACN-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]adamantan-1-amine
SMILESC=CCOc1c(Br)cc(CNC23CC4CC(CC(C4)C2)C3)cc1OC
InChIInChI=1S/C21H28BrNO2/c1-3-4-25-20-18(22)8-17(9-19(20)24-2)13-23-21-10-14-5-15(11-21)7-16(6-14)12-21/h3,8-9,14-16,23H,1,4-7,10-13H2,2H3
InChIKeyRAJCCNDFFQLTFI-UHFFFAOYSA-N
MW406.36 g/mol
LogP5.08
Rot. Bonds7

About N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]adamantan-1-amine

N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]adamantan-1-amine (PubChem CID 4715795) has the molecular formula C21H28BrNO2 and a molecular weight of 406.36 g/mol. Its IUPAC name is N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]adamantan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]adamantan-1-amine
PubChem CID4715795
Molecular FormulaC21H28BrNO2
Molecular Weight406.36 g/mol
Exact Mass405.13
IUPAC NameN-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]adamantan-1-amine
SMILESC=CCOc1c(Br)cc(CNC23CC4CC(CC(C4)C2)C3)cc1OC
InChIInChI=1S/C21H28BrNO2/c1-3-4-25-20-18(22)8-17(9-19(20)24-2)13-23-21-10-14-5-15(11-21)7-16(6-14)12-21/h3,8-9,14-16,23H,1,4-7,10-13H2,2H3
InChIKeyRAJCCNDFFQLTFI-UHFFFAOYSA-N
XLogP5.08
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.36
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1-adamantyl)-N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]ethanamine
CID 4715787
N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-(4-methoxyphenyl)methanamine
CID 4724199
4-[[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]methyl]pyrrolidin-3-ol
CID 120963107
N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-methylbutan-1-amine
CID 17210603
2-[2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]ethylamino]ethanol;dihydrochloride
CID 17332395
(1S)-1-(1-adamantyl)-N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]ethanamine
CID 40721628
N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]hexan-1-amine;hydrochloride
CID 17291143
N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]adamantan-1-amine
CID 4717208
(1S)-N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-phenylethanamine
CID 2217269
N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-ethyltetrazol-5-amine
CID 4726994
(3S,5R)-N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine
CID 27233947
2-[4-[(1-adamantylamino)methyl]-2-chloro-6-methoxyphenoxy]acetamide chloride
CID 21233301

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]adamantan-1-amine?
The IUPAC name of N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]adamantan-1-amine (CID 4715795) is N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]adamantan-1-amine.
What is the SMILES notation for N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]adamantan-1-amine?
The canonical SMILES for N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]adamantan-1-amine is C=CCOc1c(Br)cc(CNC23CC4CC(CC(C4)C2)C3)cc1OC.
What is the InChIKey of N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]adamantan-1-amine?
The InChIKey is RAJCCNDFFQLTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BrNO2/c1-3-4-25-20-18(22)8-17(9-19(20)24-2)13-23-21-10-14-5-15(11-21)7-16(6-14)12-21/h3,8-9,14-16,23H,1,4-7,10-13H2,2H3.
What are the key properties of N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]adamantan-1-amine?
N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]adamantan-1-amine has a molecular weight of 406.36 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]adamantan-1-amine is sourced from PubChem (CID 4715795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).