N-(4-bromo-2-methoxy-6-methylphenyl)adamantan-2-amine

C18H24BrNO — CID 63449591

IUPACN-(4-bromo-2-methoxy-6-methylphenyl)adamantan-2-amine
SMILESCOc1cc(Br)cc(C)c1NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C18H24BrNO/c1-10-3-15(19)9-16(21-2)17(10)20-18-13-5-11-4-12(7-13)8-14(18)6-11/h3,9,11-14,18,20H,4-8H2,1-2H3
InChIKeyPMIOTHFSWMJSDO-UHFFFAOYSA-N
MW350.30 g/mol
LogP5.00
Rot. Bonds3

About N-(4-bromo-2-methoxy-6-methylphenyl)adamantan-2-amine

N-(4-bromo-2-methoxy-6-methylphenyl)adamantan-2-amine (PubChem CID 63449591) has the molecular formula C18H24BrNO and a molecular weight of 350.30 g/mol. Its IUPAC name is N-(4-bromo-2-methoxy-6-methylphenyl)adamantan-2-amine.

Molecular Properties

Compound NameN-(4-bromo-2-methoxy-6-methylphenyl)adamantan-2-amine
PubChem CID63449591
Molecular FormulaC18H24BrNO
Molecular Weight350.30 g/mol
Exact Mass349.10
IUPAC NameN-(4-bromo-2-methoxy-6-methylphenyl)adamantan-2-amine
SMILESCOc1cc(Br)cc(C)c1NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C18H24BrNO/c1-10-3-15(19)9-16(21-2)17(10)20-18-13-5-11-4-12(7-13)8-14(18)6-11/h3,9,11-14,18,20H,4-8H2,1-2H3
InChIKeyPMIOTHFSWMJSDO-UHFFFAOYSA-N
XLogP5.00
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.30
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methoxy-6-methylphenyl)adamantan-2-amine?
The IUPAC name of N-(4-bromo-2-methoxy-6-methylphenyl)adamantan-2-amine (CID 63449591) is N-(4-bromo-2-methoxy-6-methylphenyl)adamantan-2-amine.
What is the SMILES notation for N-(4-bromo-2-methoxy-6-methylphenyl)adamantan-2-amine?
The canonical SMILES for N-(4-bromo-2-methoxy-6-methylphenyl)adamantan-2-amine is COc1cc(Br)cc(C)c1NC1C2CC3CC(C2)CC1C3.
What is the InChIKey of N-(4-bromo-2-methoxy-6-methylphenyl)adamantan-2-amine?
The InChIKey is PMIOTHFSWMJSDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrNO/c1-10-3-15(19)9-16(21-2)17(10)20-18-13-5-11-4-12(7-13)8-14(18)6-11/h3,9,11-14,18,20H,4-8H2,1-2H3.
What are the key properties of N-(4-bromo-2-methoxy-6-methylphenyl)adamantan-2-amine?
N-(4-bromo-2-methoxy-6-methylphenyl)adamantan-2-amine has a molecular weight of 350.30 g/mol, XLogP of 5.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-methoxy-6-methylphenyl)adamantan-2-amine is sourced from PubChem (CID 63449591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).