N-[3-bromo-2-(methoxymethyl)phenyl]adamantan-2-amine

C18H24BrNO — CID 63452783

IUPACN-[3-bromo-2-(methoxymethyl)phenyl]adamantan-2-amine
SMILESCOCc1c(Br)cccc1NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C18H24BrNO/c1-21-10-15-16(19)3-2-4-17(15)20-18-13-6-11-5-12(8-13)9-14(18)7-11/h2-4,11-14,18,20H,5-10H2,1H3
InChIKeyCRMUNILXKPWWFJ-UHFFFAOYSA-N
MW350.30 g/mol
LogP4.83
Rot. Bonds4

About N-[3-bromo-2-(methoxymethyl)phenyl]adamantan-2-amine

N-[3-bromo-2-(methoxymethyl)phenyl]adamantan-2-amine (PubChem CID 63452783) has the molecular formula C18H24BrNO and a molecular weight of 350.30 g/mol. Its IUPAC name is N-[3-bromo-2-(methoxymethyl)phenyl]adamantan-2-amine.

Molecular Properties

Compound NameN-[3-bromo-2-(methoxymethyl)phenyl]adamantan-2-amine
PubChem CID63452783
Molecular FormulaC18H24BrNO
Molecular Weight350.30 g/mol
Exact Mass349.10
IUPAC NameN-[3-bromo-2-(methoxymethyl)phenyl]adamantan-2-amine
SMILESCOCc1c(Br)cccc1NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C18H24BrNO/c1-21-10-15-16(19)3-2-4-17(15)20-18-13-6-11-5-12(8-13)9-14(18)7-11/h2-4,11-14,18,20H,5-10H2,1H3
InChIKeyCRMUNILXKPWWFJ-UHFFFAOYSA-N
XLogP4.83
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.30
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[3-bromo-2-(methoxymethyl)phenyl]adamantan-2-amine?
The IUPAC name of N-[3-bromo-2-(methoxymethyl)phenyl]adamantan-2-amine (CID 63452783) is N-[3-bromo-2-(methoxymethyl)phenyl]adamantan-2-amine.
What is the SMILES notation for N-[3-bromo-2-(methoxymethyl)phenyl]adamantan-2-amine?
The canonical SMILES for N-[3-bromo-2-(methoxymethyl)phenyl]adamantan-2-amine is COCc1c(Br)cccc1NC1C2CC3CC(C2)CC1C3.
What is the InChIKey of N-[3-bromo-2-(methoxymethyl)phenyl]adamantan-2-amine?
The InChIKey is CRMUNILXKPWWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrNO/c1-21-10-15-16(19)3-2-4-17(15)20-18-13-6-11-5-12(8-13)9-14(18)7-11/h2-4,11-14,18,20H,5-10H2,1H3.
What are the key properties of N-[3-bromo-2-(methoxymethyl)phenyl]adamantan-2-amine?
N-[3-bromo-2-(methoxymethyl)phenyl]adamantan-2-amine has a molecular weight of 350.30 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-bromo-2-(methoxymethyl)phenyl]adamantan-2-amine is sourced from PubChem (CID 63452783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).