2-(6-bromonaphthalen-2-yl)oxy-N-[cyclopropyl-(1-methylimidazol-2-yl)methyl]ethanamine

C20H22BrN3O — CID 75497373

IUPAC2-(6-bromonaphthalen-2-yl)oxy-N-[cyclopropyl-(1-methylimidazol-2-yl)methyl]ethanamine
SMILESCn1ccnc1C(NCCOc1ccc2cc(Br)ccc2c1)C1CC1
InChIInChI=1S/C20H22BrN3O/c1-24-10-8-23-20(24)19(14-2-3-14)22-9-11-25-18-7-5-15-12-17(21)6-4-16(15)13-18/h4-8,10,12-14,19,22H,2-3,9,11H2,1H3
InChIKeyIKPPZTLRNLCGJO-UHFFFAOYSA-N
MW400.32 g/mol
LogP4.46
Rot. Bonds7

About 2-(6-bromonaphthalen-2-yl)oxy-N-[cyclopropyl-(1-methylimidazol-2-yl)methyl]ethanamine

2-(6-bromonaphthalen-2-yl)oxy-N-[cyclopropyl-(1-methylimidazol-2-yl)methyl]ethanamine (PubChem CID 75497373) has the molecular formula C20H22BrN3O and a molecular weight of 400.32 g/mol. Its IUPAC name is 2-(6-bromonaphthalen-2-yl)oxy-N-[cyclopropyl-(1-methylimidazol-2-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-(6-bromonaphthalen-2-yl)oxy-N-[cyclopropyl-(1-methylimidazol-2-yl)methyl]ethanamine
PubChem CID75497373
Molecular FormulaC20H22BrN3O
Molecular Weight400.32 g/mol
Exact Mass399.09
IUPAC Name2-(6-bromonaphthalen-2-yl)oxy-N-[cyclopropyl-(1-methylimidazol-2-yl)methyl]ethanamine
SMILESCn1ccnc1C(NCCOc1ccc2cc(Br)ccc2c1)C1CC1
InChIInChI=1S/C20H22BrN3O/c1-24-10-8-23-20(24)19(14-2-3-14)22-9-11-25-18-7-5-15-12-17(21)6-4-16(15)13-18/h4-8,10,12-14,19,22H,2-3,9,11H2,1H3
InChIKeyIKPPZTLRNLCGJO-UHFFFAOYSA-N
XLogP4.46
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.32
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6-bromonaphthalen-2-yl)oxy-N-[cyclopropyl-(1-methylimidazol-2-yl)methyl]ethanamine?
The IUPAC name of 2-(6-bromonaphthalen-2-yl)oxy-N-[cyclopropyl-(1-methylimidazol-2-yl)methyl]ethanamine (CID 75497373) is 2-(6-bromonaphthalen-2-yl)oxy-N-[cyclopropyl-(1-methylimidazol-2-yl)methyl]ethanamine.
What is the SMILES notation for 2-(6-bromonaphthalen-2-yl)oxy-N-[cyclopropyl-(1-methylimidazol-2-yl)methyl]ethanamine?
The canonical SMILES for 2-(6-bromonaphthalen-2-yl)oxy-N-[cyclopropyl-(1-methylimidazol-2-yl)methyl]ethanamine is Cn1ccnc1C(NCCOc1ccc2cc(Br)ccc2c1)C1CC1.
What is the InChIKey of 2-(6-bromonaphthalen-2-yl)oxy-N-[cyclopropyl-(1-methylimidazol-2-yl)methyl]ethanamine?
The InChIKey is IKPPZTLRNLCGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O/c1-24-10-8-23-20(24)19(14-2-3-14)22-9-11-25-18-7-5-15-12-17(21)6-4-16(15)13-18/h4-8,10,12-14,19,22H,2-3,9,11H2,1H3.
What are the key properties of 2-(6-bromonaphthalen-2-yl)oxy-N-[cyclopropyl-(1-methylimidazol-2-yl)methyl]ethanamine?
2-(6-bromonaphthalen-2-yl)oxy-N-[cyclopropyl-(1-methylimidazol-2-yl)methyl]ethanamine has a molecular weight of 400.32 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromonaphthalen-2-yl)oxy-N-[cyclopropyl-(1-methylimidazol-2-yl)methyl]ethanamine is sourced from PubChem (CID 75497373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).