N-[3-(4-bromophenyl)cyclobutyl]-4-methoxy-2-methylaniline

C18H20BrNO — CID 63477720

IUPACN-[3-(4-bromophenyl)cyclobutyl]-4-methoxy-2-methylaniline
SMILESCOc1ccc(NC2CC(c3ccc(Br)cc3)C2)c(C)c1
InChIInChI=1S/C18H20BrNO/c1-12-9-17(21-2)7-8-18(12)20-16-10-14(11-16)13-3-5-15(19)6-4-13/h3-9,14,16,20H,10-11H2,1-2H3
InChIKeyLSVZXENSSDGJHI-UHFFFAOYSA-N
MW346.27 g/mol
LogP5.12
Rot. Bonds4

About N-[3-(4-bromophenyl)cyclobutyl]-4-methoxy-2-methylaniline

N-[3-(4-bromophenyl)cyclobutyl]-4-methoxy-2-methylaniline (PubChem CID 63477720) has the molecular formula C18H20BrNO and a molecular weight of 346.27 g/mol. Its IUPAC name is N-[3-(4-bromophenyl)cyclobutyl]-4-methoxy-2-methylaniline.

Molecular Properties

Compound NameN-[3-(4-bromophenyl)cyclobutyl]-4-methoxy-2-methylaniline
PubChem CID63477720
Molecular FormulaC18H20BrNO
Molecular Weight346.27 g/mol
Exact Mass345.07
IUPAC NameN-[3-(4-bromophenyl)cyclobutyl]-4-methoxy-2-methylaniline
SMILESCOc1ccc(NC2CC(c3ccc(Br)cc3)C2)c(C)c1
InChIInChI=1S/C18H20BrNO/c1-12-9-17(21-2)7-8-18(12)20-16-10-14(11-16)13-3-5-15(19)6-4-13/h3-9,14,16,20H,10-11H2,1-2H3
InChIKeyLSVZXENSSDGJHI-UHFFFAOYSA-N
XLogP5.12
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.27
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-[3-(4-chlorophenyl)cyclobutyl]-2-methylaniline
CID 43633029
5-bromo-N-[3-(4-bromophenyl)cyclobutyl]-2-methylaniline
CID 43729681
N-cyclopentyl-4-methoxy-2-methylaniline
CID 62867512
N-cyclohexyl-4-methoxy-2-methylaniline
CID 62867173
6-bromo-N-(4-methoxy-2-methylphenyl)-1,2,3,4-tetrahydronaphthalen-2-amine
CID 63627297
2,5-dibromo-N-[3-(3-methoxyphenyl)cyclobutyl]aniline
CID 43736849
N-(4-tert-butylcyclohexyl)-4-methoxy-2-methylaniline
CID 63477895
N-(3-cyclopropylcyclohexyl)-4-methoxy-2-methylaniline
CID 64624422
5-bromo-N-[3-(4-fluorophenyl)cyclobutyl]-2-methylaniline
CID 43729668
2,6-dibromo-N-[3-(4-bromophenyl)cyclobutyl]-4-methylaniline
CID 63425282
N-[3-(4-fluorophenyl)cyclobutyl]-2,4-dimethylaniline
CID 43632560
N-(4-methoxy-2-methylphenyl)-1-oxothian-4-amine
CID 62871144

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromophenyl)cyclobutyl]-4-methoxy-2-methylaniline?
The IUPAC name of N-[3-(4-bromophenyl)cyclobutyl]-4-methoxy-2-methylaniline (CID 63477720) is N-[3-(4-bromophenyl)cyclobutyl]-4-methoxy-2-methylaniline.
What is the SMILES notation for N-[3-(4-bromophenyl)cyclobutyl]-4-methoxy-2-methylaniline?
The canonical SMILES for N-[3-(4-bromophenyl)cyclobutyl]-4-methoxy-2-methylaniline is COc1ccc(NC2CC(c3ccc(Br)cc3)C2)c(C)c1.
What is the InChIKey of N-[3-(4-bromophenyl)cyclobutyl]-4-methoxy-2-methylaniline?
The InChIKey is LSVZXENSSDGJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO/c1-12-9-17(21-2)7-8-18(12)20-16-10-14(11-16)13-3-5-15(19)6-4-13/h3-9,14,16,20H,10-11H2,1-2H3.
What are the key properties of N-[3-(4-bromophenyl)cyclobutyl]-4-methoxy-2-methylaniline?
N-[3-(4-bromophenyl)cyclobutyl]-4-methoxy-2-methylaniline has a molecular weight of 346.27 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-bromophenyl)cyclobutyl]-4-methoxy-2-methylaniline is sourced from PubChem (CID 63477720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).