N-[1-(1-adamantyl)ethyl]-2,5-dibromoaniline

C18H23Br2N — CID 63446331

IUPACN-[1-(1-adamantyl)ethyl]-2,5-dibromoaniline
SMILESCC(Nc1cc(Br)ccc1Br)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H23Br2N/c1-11(21-17-7-15(19)2-3-16(17)20)18-8-12-4-13(9-18)6-14(5-12)10-18/h2-3,7,11-14,21H,4-6,8-10H2,1H3
InChIKeyMDVSRVLAXXDMTP-UHFFFAOYSA-N
MW413.20 g/mol
LogP6.23
Rot. Bonds3

About N-[1-(1-adamantyl)ethyl]-2,5-dibromoaniline

N-[1-(1-adamantyl)ethyl]-2,5-dibromoaniline (PubChem CID 63446331) has the molecular formula C18H23Br2N and a molecular weight of 413.20 g/mol. Its IUPAC name is N-[1-(1-adamantyl)ethyl]-2,5-dibromoaniline.

Molecular Properties

Compound NameN-[1-(1-adamantyl)ethyl]-2,5-dibromoaniline
PubChem CID63446331
Molecular FormulaC18H23Br2N
Molecular Weight413.20 g/mol
Exact Mass411.02
IUPAC NameN-[1-(1-adamantyl)ethyl]-2,5-dibromoaniline
SMILESCC(Nc1cc(Br)ccc1Br)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H23Br2N/c1-11(21-17-7-15(19)2-3-16(17)20)18-8-12-4-13(9-18)6-14(5-12)10-18/h2-3,7,11-14,21H,4-6,8-10H2,1H3
InChIKeyMDVSRVLAXXDMTP-UHFFFAOYSA-N
XLogP6.23
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.20
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)ethyl]-2,5-dibromoaniline?
The IUPAC name of N-[1-(1-adamantyl)ethyl]-2,5-dibromoaniline (CID 63446331) is N-[1-(1-adamantyl)ethyl]-2,5-dibromoaniline.
What is the SMILES notation for N-[1-(1-adamantyl)ethyl]-2,5-dibromoaniline?
The canonical SMILES for N-[1-(1-adamantyl)ethyl]-2,5-dibromoaniline is CC(Nc1cc(Br)ccc1Br)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[1-(1-adamantyl)ethyl]-2,5-dibromoaniline?
The InChIKey is MDVSRVLAXXDMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23Br2N/c1-11(21-17-7-15(19)2-3-16(17)20)18-8-12-4-13(9-18)6-14(5-12)10-18/h2-3,7,11-14,21H,4-6,8-10H2,1H3.
What are the key properties of N-[1-(1-adamantyl)ethyl]-2,5-dibromoaniline?
N-[1-(1-adamantyl)ethyl]-2,5-dibromoaniline has a molecular weight of 413.20 g/mol, XLogP of 6.23, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)ethyl]-2,5-dibromoaniline is sourced from PubChem (CID 63446331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).