N-[(3-hexa-1,3,5-trienyl-1,2-oxazol-5-yl)methyl]adamantan-1-amine

C20H26N2O — CID 123180307

IUPACN-[(3-hexa-1,3,5-trienyl-1,2-oxazol-5-yl)methyl]adamantan-1-amine
SMILESC=CC=CC=Cc1cc(CNC23CC4CC(CC(C4)C2)C3)on1
InChIInChI=1S/C20H26N2O/c1-2-3-4-5-6-18-10-19(23-22-18)14-21-20-11-15-7-16(12-20)9-17(8-15)13-20/h2-6,10,15-17,21H,1,7-9,11-14H2
InChIKeyMFDKUSOXZHGHFR-UHFFFAOYSA-N
MW310.44 g/mol
LogP4.49
Rot. Bonds6

About N-[(3-hexa-1,3,5-trienyl-1,2-oxazol-5-yl)methyl]adamantan-1-amine

N-[(3-hexa-1,3,5-trienyl-1,2-oxazol-5-yl)methyl]adamantan-1-amine (PubChem CID 123180307) has the molecular formula C20H26N2O and a molecular weight of 310.44 g/mol. Its IUPAC name is N-[(3-hexa-1,3,5-trienyl-1,2-oxazol-5-yl)methyl]adamantan-1-amine.

Molecular Properties

Compound NameN-[(3-hexa-1,3,5-trienyl-1,2-oxazol-5-yl)methyl]adamantan-1-amine
PubChem CID123180307
Molecular FormulaC20H26N2O
Molecular Weight310.44 g/mol
Exact Mass310.20
IUPAC NameN-[(3-hexa-1,3,5-trienyl-1,2-oxazol-5-yl)methyl]adamantan-1-amine
SMILESC=CC=CC=Cc1cc(CNC23CC4CC(CC(C4)C2)C3)on1
InChIInChI=1S/C20H26N2O/c1-2-3-4-5-6-18-10-19(23-22-18)14-21-20-11-15-7-16(12-20)9-17(8-15)13-20/h2-6,10,15-17,21H,1,7-9,11-14H2
InChIKeyMFDKUSOXZHGHFR-UHFFFAOYSA-N
XLogP4.49
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]adamantan-1-amine
CID 127027540
N-[(5-iodofuran-2-yl)methyl]adamantan-1-amine
CID 43756966
N-[[5-(4-ethylphenyl)-1,2-oxazol-3-yl]methyl]adamantan-1-amine
CID 118215728
N-[(4-bromo-5-methylthiophen-2-yl)methyl]adamantan-1-amine
CID 102830012
N-[(4-trimethylsilylphenyl)methyl]adamantan-1-amine
CID 71609932
N-[(3,5-difluorophenyl)methyl]adamantan-1-amine
CID 115978330
N-(pyrimidin-5-ylmethyl)adamantan-1-amine
CID 62758937
N-[[5-(2-fluoro-6-methylphenyl)-1,2-oxazol-3-yl]methyl]adamantan-1-amine
CID 118215707
N-[[5-(3-chlorophenyl)furan-2-yl]methyl]adamantan-1-amine
CID 4723694
N-[(2,6-dichlorophenyl)methyl]adamantan-1-amine
CID 4721689
N-[(5-ethyl-4-prop-1-enyl-1H-pyrrol-2-yl)methyl]adamantan-1-amine
CID 123673223
N-[(5-cyclopenta-1,3-dien-1-ylfuran-2-yl)methyl]adamantan-1-amine
CID 118215691

Frequently Asked Questions

What is the IUPAC name of N-[(3-hexa-1,3,5-trienyl-1,2-oxazol-5-yl)methyl]adamantan-1-amine?
The IUPAC name of N-[(3-hexa-1,3,5-trienyl-1,2-oxazol-5-yl)methyl]adamantan-1-amine (CID 123180307) is N-[(3-hexa-1,3,5-trienyl-1,2-oxazol-5-yl)methyl]adamantan-1-amine.
What is the SMILES notation for N-[(3-hexa-1,3,5-trienyl-1,2-oxazol-5-yl)methyl]adamantan-1-amine?
The canonical SMILES for N-[(3-hexa-1,3,5-trienyl-1,2-oxazol-5-yl)methyl]adamantan-1-amine is C=CC=CC=Cc1cc(CNC23CC4CC(CC(C4)C2)C3)on1.
What is the InChIKey of N-[(3-hexa-1,3,5-trienyl-1,2-oxazol-5-yl)methyl]adamantan-1-amine?
The InChIKey is MFDKUSOXZHGHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O/c1-2-3-4-5-6-18-10-19(23-22-18)14-21-20-11-15-7-16(12-20)9-17(8-15)13-20/h2-6,10,15-17,21H,1,7-9,11-14H2.
What are the key properties of N-[(3-hexa-1,3,5-trienyl-1,2-oxazol-5-yl)methyl]adamantan-1-amine?
N-[(3-hexa-1,3,5-trienyl-1,2-oxazol-5-yl)methyl]adamantan-1-amine has a molecular weight of 310.44 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-hexa-1,3,5-trienyl-1,2-oxazol-5-yl)methyl]adamantan-1-amine is sourced from PubChem (CID 123180307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).