4-bromo-2-methyl-N-[2-(3-methylbutoxy)ethyl]aniline

C14H22BrNO — CID 55195414

IUPAC4-bromo-2-methyl-N-[2-(3-methylbutoxy)ethyl]aniline
SMILESCc1cc(Br)ccc1NCCOCCC(C)C
InChIInChI=1S/C14H22BrNO/c1-11(2)6-8-17-9-7-16-14-5-4-13(15)10-12(14)3/h4-5,10-11,16H,6-9H2,1-3H3
InChIKeyPLMXDDPSXAQOJT-UHFFFAOYSA-N
MW300.24 g/mol
LogP4.23
Rot. Bonds7

About 4-bromo-2-methyl-N-[2-(3-methylbutoxy)ethyl]aniline

4-bromo-2-methyl-N-[2-(3-methylbutoxy)ethyl]aniline (PubChem CID 55195414) has the molecular formula C14H22BrNO and a molecular weight of 300.24 g/mol. Its IUPAC name is 4-bromo-2-methyl-N-[2-(3-methylbutoxy)ethyl]aniline.

Molecular Properties

Compound Name4-bromo-2-methyl-N-[2-(3-methylbutoxy)ethyl]aniline
PubChem CID55195414
Molecular FormulaC14H22BrNO
Molecular Weight300.24 g/mol
Exact Mass299.09
IUPAC Name4-bromo-2-methyl-N-[2-(3-methylbutoxy)ethyl]aniline
SMILESCc1cc(Br)ccc1NCCOCCC(C)C
InChIInChI=1S/C14H22BrNO/c1-11(2)6-8-17-9-7-16-14-5-4-13(15)10-12(14)3/h4-5,10-11,16H,6-9H2,1-3H3
InChIKeyPLMXDDPSXAQOJT-UHFFFAOYSA-N
XLogP4.23
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-(3,3-diethoxypropyl)-2-methylaniline
CID 81093406
4-bromo-2-chloro-N-[2-(2-methylpropoxy)ethyl]aniline
CID 106451573
3-bromo-8-N-[2-(3-methylbutoxy)ethyl]quinoline-5,8-diamine
CID 106949268
1-(2,4-dibromophenyl)-N-[2-(3-methylbutoxy)ethyl]ethanamine
CID 55193521
5-bromo-2-methyl-N-(2-propan-2-yloxyethyl)aniline
CID 61485193
5-bromo-N-[2-(3-methoxypropoxy)ethyl]-2-methylaniline
CID 103178607
4-bromo-N-(3-fluoropropyl)-2-methylaniline
CID 81105381
4-bromo-N-ethyl-2-methylaniline
CID 23053407
5-bromo-2-fluoro-N-[2-(2-methylpropoxy)ethyl]aniline
CID 106451652
4-bromo-N-heptyl-2-methylaniline
CID 43129195
4-bromo-2-methyl-N-(3,3,3-trifluoropropyl)aniline
CID 64554167
5-chloro-2-methyl-N-[2-(3-methylbutoxy)ethyl]-4-nitroaniline
CID 115555843

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methyl-N-[2-(3-methylbutoxy)ethyl]aniline?
The IUPAC name of 4-bromo-2-methyl-N-[2-(3-methylbutoxy)ethyl]aniline (CID 55195414) is 4-bromo-2-methyl-N-[2-(3-methylbutoxy)ethyl]aniline.
What is the SMILES notation for 4-bromo-2-methyl-N-[2-(3-methylbutoxy)ethyl]aniline?
The canonical SMILES for 4-bromo-2-methyl-N-[2-(3-methylbutoxy)ethyl]aniline is Cc1cc(Br)ccc1NCCOCCC(C)C.
What is the InChIKey of 4-bromo-2-methyl-N-[2-(3-methylbutoxy)ethyl]aniline?
The InChIKey is PLMXDDPSXAQOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO/c1-11(2)6-8-17-9-7-16-14-5-4-13(15)10-12(14)3/h4-5,10-11,16H,6-9H2,1-3H3.
What are the key properties of 4-bromo-2-methyl-N-[2-(3-methylbutoxy)ethyl]aniline?
4-bromo-2-methyl-N-[2-(3-methylbutoxy)ethyl]aniline has a molecular weight of 300.24 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methyl-N-[2-(3-methylbutoxy)ethyl]aniline is sourced from PubChem (CID 55195414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).