2-bromo-5-chloro-4-methyl-N-(2-propoxyethyl)aniline

C12H17BrClNO — CID 106452481

IUPAC2-bromo-5-chloro-4-methyl-N-(2-propoxyethyl)aniline
SMILESCCCOCCNc1cc(Cl)c(C)cc1Br
InChIInChI=1S/C12H17BrClNO/c1-3-5-16-6-4-15-12-8-11(14)9(2)7-10(12)13/h7-8,15H,3-6H2,1-2H3
InChIKeyLHOKATNNTXKIAJ-UHFFFAOYSA-N
MW306.63 g/mol
LogP4.25
Rot. Bonds6

About 2-bromo-5-chloro-4-methyl-N-(2-propoxyethyl)aniline

2-bromo-5-chloro-4-methyl-N-(2-propoxyethyl)aniline (PubChem CID 106452481) has the molecular formula C12H17BrClNO and a molecular weight of 306.63 g/mol. Its IUPAC name is 2-bromo-5-chloro-4-methyl-N-(2-propoxyethyl)aniline.

Molecular Properties

Compound Name2-bromo-5-chloro-4-methyl-N-(2-propoxyethyl)aniline
PubChem CID106452481
Molecular FormulaC12H17BrClNO
Molecular Weight306.63 g/mol
Exact Mass305.02
IUPAC Name2-bromo-5-chloro-4-methyl-N-(2-propoxyethyl)aniline
SMILESCCCOCCNc1cc(Cl)c(C)cc1Br
InChIInChI=1S/C12H17BrClNO/c1-3-5-16-6-4-15-12-8-11(14)9(2)7-10(12)13/h7-8,15H,3-6H2,1-2H3
InChIKeyLHOKATNNTXKIAJ-UHFFFAOYSA-N
XLogP4.25
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.63
LogP ≤ 54.25
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

2-bromo-5-chloro-4-methyl-N-[2-(trifluoromethoxy)ethyl]aniline
CID 113445488
2-bromo-5-chloro-4-methyl-N-(3-methylbutyl)aniline
CID 104722862
1-(2-bromo-5-chloro-4-methylanilino)-3-ethoxypropan-2-ol
CID 113445450
2-bromo-5-chloro-4-methyl-N-pent-4-ynylaniline
CID 104723520
5-bromo-2,4-difluoro-N-(2-propoxyethyl)aniline
CID 106452646
2-bromo-5-chloro-N-(2-cyclopentylethyl)-4-methylaniline
CID 114191103
4-chloro-2,5-dimethoxy-N-(2-propoxyethyl)aniline
CID 106451234
2-chloro-4-fluoro-N-(2-propoxyethyl)aniline
CID 106451563
2-bromo-5-chloro-4-methyl-N-(2-pyridin-4-ylethyl)aniline
CID 104723469
2,5-dichloro-N-(2-methoxyethyl)-4-methylaniline
CID 104726849
4-chloro-N-(2-ethoxyethyl)-2-methoxy-5-methylaniline
CID 43387882
2,4-dichloro-5-methyl-N-(3-propoxypropyl)benzenesulfonamide
CID 3830031

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-chloro-4-methyl-N-(2-propoxyethyl)aniline?
The IUPAC name of 2-bromo-5-chloro-4-methyl-N-(2-propoxyethyl)aniline (CID 106452481) is 2-bromo-5-chloro-4-methyl-N-(2-propoxyethyl)aniline.
What is the SMILES notation for 2-bromo-5-chloro-4-methyl-N-(2-propoxyethyl)aniline?
The canonical SMILES for 2-bromo-5-chloro-4-methyl-N-(2-propoxyethyl)aniline is CCCOCCNc1cc(Cl)c(C)cc1Br.
What is the InChIKey of 2-bromo-5-chloro-4-methyl-N-(2-propoxyethyl)aniline?
The InChIKey is LHOKATNNTXKIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrClNO/c1-3-5-16-6-4-15-12-8-11(14)9(2)7-10(12)13/h7-8,15H,3-6H2,1-2H3.
What are the key properties of 2-bromo-5-chloro-4-methyl-N-(2-propoxyethyl)aniline?
2-bromo-5-chloro-4-methyl-N-(2-propoxyethyl)aniline has a molecular weight of 306.63 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-chloro-4-methyl-N-(2-propoxyethyl)aniline is sourced from PubChem (CID 106452481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).