3-bromo-4-methyl-N-pent-4-ynylaniline

C12H14BrN — CID 115871986

IUPAC3-bromo-4-methyl-N-pent-4-ynylaniline
SMILESC#CCCCNc1ccc(C)c(Br)c1
InChIInChI=1S/C12H14BrN/c1-3-4-5-8-14-11-7-6-10(2)12(13)9-11/h1,6-7,9,14H,4-5,8H2,2H3
InChIKeyWMRUZQUZSQMEEX-UHFFFAOYSA-N
MW252.16 g/mol
LogP3.58
Rot. Bonds4

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

3-bromo-4-methyl-N-pent-4-ynylaniline (PubChem CID 115871986) has the molecular formula C12H14BrN and a molecular weight of 252.16 g/mol. Its IUPAC name is 3-bromo-4-methyl-N-pent-4-ynylaniline.

Molecular Properties

Compound Name3-bromo-4-methyl-N-pent-4-ynylaniline
PubChem CID115871986
Molecular FormulaC12H14BrN
Molecular Weight252.16 g/mol
Exact Mass251.03
IUPAC Name3-bromo-4-methyl-N-pent-4-ynylaniline
SMILESC#CCCCNc1ccc(C)c(Br)c1
InChIInChI=1S/C12H14BrN/c1-3-4-5-8-14-11-7-6-10(2)12(13)9-11/h1,6-7,9,14H,4-5,8H2,2H3
InChIKeyWMRUZQUZSQMEEX-UHFFFAOYSA-N
XLogP3.58
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.16
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-methoxy-N-pent-4-ynylaniline
CID 115872040
5-(3-bromo-4-methylanilino)pentanenitrile
CID 63334116
3-bromo-N-(4-methoxybutyl)-4-methylaniline
CID 115776882
6-(3-bromo-4-methylanilino)-2,2-dimethylhexanenitrile
CID 106709326
3-bromo-4-methyl-N-(4-phenylbutyl)aniline
CID 114333358
4-chloro-3-fluoro-N-pent-4-ynylaniline
CID 115872006
2-bromo-5-chloro-4-methyl-N-pent-4-ynylaniline
CID 104723520
4-chloro-3-methoxy-N-pent-4-ynylaniline
CID 107265988
4-N-[3-(4-amino-3-methylanilino)propyl]-2-methylbenzene-1,4-diamine
CID 58611253
3-bromo-N-(2-ethoxyethyl)-4-methylaniline
CID 63334214
4-fluoro-N-pent-4-ynyl-3-(trifluoromethyl)aniline
CID 113343829
4-bromo-3-methyl-N-pent-4-ynylbenzamide
CID 103855215

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methyl-N-pent-4-ynylaniline?
The IUPAC name of 3-bromo-4-methyl-N-pent-4-ynylaniline (CID 115871986) is 3-bromo-4-methyl-N-pent-4-ynylaniline.
What is the SMILES notation for 3-bromo-4-methyl-N-pent-4-ynylaniline?
The canonical SMILES for 3-bromo-4-methyl-N-pent-4-ynylaniline is C#CCCCNc1ccc(C)c(Br)c1.
What is the InChIKey of 3-bromo-4-methyl-N-pent-4-ynylaniline?
The InChIKey is WMRUZQUZSQMEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN/c1-3-4-5-8-14-11-7-6-10(2)12(13)9-11/h1,6-7,9,14H,4-5,8H2,2H3.
What are the key properties of 3-bromo-4-methyl-N-pent-4-ynylaniline?
3-bromo-4-methyl-N-pent-4-ynylaniline has a molecular weight of 252.16 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methyl-N-pent-4-ynylaniline is sourced from PubChem (CID 115871986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).