N-[(3-bromo-4,5-dimethoxyphenyl)methyl]adamantan-2-amine

C19H26BrNO2 — CID 4722276

IUPACN-[(3-bromo-4,5-dimethoxyphenyl)methyl]adamantan-2-amine
SMILESCOc1cc(CNC2C3CC4CC(C3)CC2C4)cc(Br)c1OC
InChIInChI=1S/C19H26BrNO2/c1-22-17-9-13(8-16(20)19(17)23-2)10-21-18-14-4-11-3-12(6-14)7-15(18)5-11/h8-9,11-12,14-15,18,21H,3-7,10H2,1-2H3
InChIKeyAGTNILSDDNFECZ-UHFFFAOYSA-N
MW380.33 g/mol
LogP4.38
Rot. Bonds5

About N-[(3-bromo-4,5-dimethoxyphenyl)methyl]adamantan-2-amine

N-[(3-bromo-4,5-dimethoxyphenyl)methyl]adamantan-2-amine (PubChem CID 4722276) has the molecular formula C19H26BrNO2 and a molecular weight of 380.33 g/mol. Its IUPAC name is N-[(3-bromo-4,5-dimethoxyphenyl)methyl]adamantan-2-amine.

Molecular Properties

Compound NameN-[(3-bromo-4,5-dimethoxyphenyl)methyl]adamantan-2-amine
PubChem CID4722276
Molecular FormulaC19H26BrNO2
Molecular Weight380.33 g/mol
Exact Mass379.11
IUPAC NameN-[(3-bromo-4,5-dimethoxyphenyl)methyl]adamantan-2-amine
SMILESCOc1cc(CNC2C3CC4CC(C3)CC2C4)cc(Br)c1OC
InChIInChI=1S/C19H26BrNO2/c1-22-17-9-13(8-16(20)19(17)23-2)10-21-18-14-4-11-3-12(6-14)7-15(18)5-11/h8-9,11-12,14-15,18,21H,3-7,10H2,1-2H3
InChIKeyAGTNILSDDNFECZ-UHFFFAOYSA-N
XLogP4.38
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.33
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4,5-dimethoxyphenyl)methyl]adamantan-2-amine?
The IUPAC name of N-[(3-bromo-4,5-dimethoxyphenyl)methyl]adamantan-2-amine (CID 4722276) is N-[(3-bromo-4,5-dimethoxyphenyl)methyl]adamantan-2-amine.
What is the SMILES notation for N-[(3-bromo-4,5-dimethoxyphenyl)methyl]adamantan-2-amine?
The canonical SMILES for N-[(3-bromo-4,5-dimethoxyphenyl)methyl]adamantan-2-amine is COc1cc(CNC2C3CC4CC(C3)CC2C4)cc(Br)c1OC.
What is the InChIKey of N-[(3-bromo-4,5-dimethoxyphenyl)methyl]adamantan-2-amine?
The InChIKey is AGTNILSDDNFECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrNO2/c1-22-17-9-13(8-16(20)19(17)23-2)10-21-18-14-4-11-3-12(6-14)7-15(18)5-11/h8-9,11-12,14-15,18,21H,3-7,10H2,1-2H3.
What are the key properties of N-[(3-bromo-4,5-dimethoxyphenyl)methyl]adamantan-2-amine?
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]adamantan-2-amine has a molecular weight of 380.33 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4,5-dimethoxyphenyl)methyl]adamantan-2-amine is sourced from PubChem (CID 4722276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).