3-bromo-4-methoxy-N-pent-4-ynylaniline

C12H14BrNO — CID 115872040

IUPAC3-bromo-4-methoxy-N-pent-4-ynylaniline
SMILESC#CCCCNc1ccc(OC)c(Br)c1
InChIInChI=1S/C12H14BrNO/c1-3-4-5-8-14-10-6-7-12(15-2)11(13)9-10/h1,6-7,9,14H,4-5,8H2,2H3
InChIKeyBFVKQAPMKLTQHW-UHFFFAOYSA-N
MW268.15 g/mol
LogP3.28
Rot. Bonds5

About 3-bromo-4-methoxy-N-pent-4-ynylaniline

3-bromo-4-methoxy-N-pent-4-ynylaniline (PubChem CID 115872040) has the molecular formula C12H14BrNO and a molecular weight of 268.15 g/mol. Its IUPAC name is 3-bromo-4-methoxy-N-pent-4-ynylaniline.

Molecular Properties

Compound Name3-bromo-4-methoxy-N-pent-4-ynylaniline
PubChem CID115872040
Molecular FormulaC12H14BrNO
Molecular Weight268.15 g/mol
Exact Mass267.03
IUPAC Name3-bromo-4-methoxy-N-pent-4-ynylaniline
SMILESC#CCCCNc1ccc(OC)c(Br)c1
InChIInChI=1S/C12H14BrNO/c1-3-4-5-8-14-10-6-7-12(15-2)11(13)9-10/h1,6-7,9,14H,4-5,8H2,2H3
InChIKeyBFVKQAPMKLTQHW-UHFFFAOYSA-N
XLogP3.28
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.15
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-methyl-N-pent-4-ynylaniline
CID 115871986
4-chloro-3-methoxy-N-pent-4-ynylaniline
CID 107265988
3-methoxy-4-nitro-N-pent-4-ynylaniline
CID 103704458
2,4-dimethoxy-N-pent-4-ynylaniline
CID 115871890
1-N-(3-bromo-4-methoxyphenyl)-2-methylpropane-1,2-diamine
CID 115135624
3-(3-bromo-4-methoxyanilino)-2,2-dimethylpropanenitrile
CID 115233763
3-(4-bromo-3-methoxyanilino)propan-1-ol
CID 80526981
4-(3-bromo-4-methoxyanilino)-2-methylbutanoic acid
CID 115220506
5-[(3-bromo-4-methoxyanilino)methyl]-2-fluorobenzonitrile
CID 103756742
2-[(3-bromo-4-methoxyanilino)methyl]-3-methylbutanenitrile
CID 115254230
4-chloro-3-fluoro-N-pent-4-ynylaniline
CID 115872006
3-bromo-4-methoxy-N-(3-methoxy-2-methylpropyl)aniline
CID 116501354

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methoxy-N-pent-4-ynylaniline?
The IUPAC name of 3-bromo-4-methoxy-N-pent-4-ynylaniline (CID 115872040) is 3-bromo-4-methoxy-N-pent-4-ynylaniline.
What is the SMILES notation for 3-bromo-4-methoxy-N-pent-4-ynylaniline?
The canonical SMILES for 3-bromo-4-methoxy-N-pent-4-ynylaniline is C#CCCCNc1ccc(OC)c(Br)c1.
What is the InChIKey of 3-bromo-4-methoxy-N-pent-4-ynylaniline?
The InChIKey is BFVKQAPMKLTQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO/c1-3-4-5-8-14-10-6-7-12(15-2)11(13)9-10/h1,6-7,9,14H,4-5,8H2,2H3.
What are the key properties of 3-bromo-4-methoxy-N-pent-4-ynylaniline?
3-bromo-4-methoxy-N-pent-4-ynylaniline has a molecular weight of 268.15 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methoxy-N-pent-4-ynylaniline is sourced from PubChem (CID 115872040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).