2-(4-bromobut-1-ynyl)-4-methoxyaniline

C11H12BrNO — CID 170466182

IUPAC2-(4-bromobut-1-ynyl)-4-methoxyaniline
SMILESCOc1ccc(N)c(C#CCCBr)c1
InChIInChI=1S/C11H12BrNO/c1-14-10-5-6-11(13)9(8-10)4-2-3-7-12/h5-6,8H,3,7,13H2,1H3
InChIKeyAERYOMHCRIMEKX-UHFFFAOYSA-N
MW254.13 g/mol
LogP2.41
Rot. Bonds2

About 2-(4-bromobut-1-ynyl)-4-methoxyaniline

2-(4-bromobut-1-ynyl)-4-methoxyaniline (PubChem CID 170466182) has the molecular formula C11H12BrNO and a molecular weight of 254.13 g/mol. Its IUPAC name is 2-(4-bromobut-1-ynyl)-4-methoxyaniline.

Molecular Properties

Compound Name2-(4-bromobut-1-ynyl)-4-methoxyaniline
PubChem CID170466182
Molecular FormulaC11H12BrNO
Molecular Weight254.13 g/mol
Exact Mass253.01
IUPAC Name2-(4-bromobut-1-ynyl)-4-methoxyaniline
SMILESCOc1ccc(N)c(C#CCCBr)c1
InChIInChI=1S/C11H12BrNO/c1-14-10-5-6-11(13)9(8-10)4-2-3-7-12/h5-6,8H,3,7,13H2,1H3
InChIKeyAERYOMHCRIMEKX-UHFFFAOYSA-N
XLogP2.41
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.13
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromobut-1-ynyl)-4-methoxybenzonitrile
CID 170466558
1,2-bis(4-bromobut-1-ynyl)-4,5-dimethoxybenzene
CID 170457270
1-(4-bromobut-1-ynyl)-3-methoxybenzene
CID 170465696
3-(4-bromobut-1-ynyl)-5-methoxyaniline
CID 170466174
2-(4-bromobut-1-ynyl)-5-fluoroaniline
CID 170465771
5-(4-bromobut-1-ynyl)-2-methoxy-4-methylpyridine
CID 170466190
methyl 4-[2-amino-5-(trifluoromethoxy)phenyl]but-3-ynoate
CID 170470373
4-methyl-2-pent-1-ynylaniline
CID 123287058
4-(4-bromobut-1-ynyl)-2-fluoroaniline
CID 170465764
3-(4-bromobut-1-ynyl)-4-chloroaniline
CID 170465757
1-[3-(4-bromobut-1-ynyl)-4-methoxyphenyl]ethanone
CID 170466623
4-(2,4-dimethoxyphenyl)but-3-ynamide
CID 170473317

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromobut-1-ynyl)-4-methoxyaniline?
The IUPAC name of 2-(4-bromobut-1-ynyl)-4-methoxyaniline (CID 170466182) is 2-(4-bromobut-1-ynyl)-4-methoxyaniline.
What is the SMILES notation for 2-(4-bromobut-1-ynyl)-4-methoxyaniline?
The canonical SMILES for 2-(4-bromobut-1-ynyl)-4-methoxyaniline is COc1ccc(N)c(C#CCCBr)c1.
What is the InChIKey of 2-(4-bromobut-1-ynyl)-4-methoxyaniline?
The InChIKey is AERYOMHCRIMEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO/c1-14-10-5-6-11(13)9(8-10)4-2-3-7-12/h5-6,8H,3,7,13H2,1H3.
What are the key properties of 2-(4-bromobut-1-ynyl)-4-methoxyaniline?
2-(4-bromobut-1-ynyl)-4-methoxyaniline has a molecular weight of 254.13 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromobut-1-ynyl)-4-methoxyaniline is sourced from PubChem (CID 170466182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).