3-(3-bromo-4-fluoro-2-methylphenyl)-4-methylpentan-1-amine

C13H19BrFN — CID 84814432

IUPAC3-(3-bromo-4-fluoro-2-methylphenyl)-4-methylpentan-1-amine
SMILESCc1c(C(CCN)C(C)C)ccc(F)c1Br
InChIInChI=1S/C13H19BrFN/c1-8(2)10(6-7-16)11-4-5-12(15)13(14)9(11)3/h4-5,8,10H,6-7,16H2,1-3H3
InChIKeyHUNZPOIKUMWAMA-UHFFFAOYSA-N
MW288.20 g/mol
LogP3.99
Rot. Bonds4

About 3-(3-bromo-4-fluoro-2-methylphenyl)-4-methylpentan-1-amine

3-(3-bromo-4-fluoro-2-methylphenyl)-4-methylpentan-1-amine (PubChem CID 84814432) has the molecular formula C13H19BrFN and a molecular weight of 288.20 g/mol. Its IUPAC name is 3-(3-bromo-4-fluoro-2-methylphenyl)-4-methylpentan-1-amine.

Molecular Properties

Compound Name3-(3-bromo-4-fluoro-2-methylphenyl)-4-methylpentan-1-amine
PubChem CID84814432
Molecular FormulaC13H19BrFN
Molecular Weight288.20 g/mol
Exact Mass287.07
IUPAC Name3-(3-bromo-4-fluoro-2-methylphenyl)-4-methylpentan-1-amine
SMILESCc1c(C(CCN)C(C)C)ccc(F)c1Br
InChIInChI=1S/C13H19BrFN/c1-8(2)10(6-7-16)11-4-5-12(15)13(14)9(11)3/h4-5,8,10H,6-7,16H2,1-3H3
InChIKeyHUNZPOIKUMWAMA-UHFFFAOYSA-N
XLogP3.99
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.20
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-(3-chloro-4-fluoro-2-methylphenyl)-4-methylpentan-1-amine
CID 84802311
3-(2-fluorophenyl)-4-methylpentan-1-amine
CID 82076064
4-(1-amino-4-methylpentan-3-yl)-2-fluoro-5-methylphenol
CID 84790339
3-(3-bromo-2-fluoro-6-methylphenyl)-4-methylpentan-1-amine
CID 84814431
2-amino-2-(3-bromo-4-fluoro-2-methylphenyl)acetic acid
CID 84806894
3-(4-bromo-3-pyridinyl)-4-methylpentan-1-amine
CID 84805510
6-[(1S)-1-aminoethyl]-2-bromo-3-fluorophenol
CID 130614162
2-(1-amino-4-methylpentan-3-yl)-3-fluorobenzene-1,4-diol
CID 84791489
2-(3-bromo-4-fluoro-2-methoxyphenyl)propan-1-amine
CID 83902053
5-(1-amino-4-methylpentan-3-yl)-2-bromophenol
CID 84809703
3-bromo-4-fluoro-2-methylaniline;hydrochloride
CID 172829925
2-(2-bromo-3-fluoro-6-methylphenyl)propan-1-amine
CID 117367099

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-fluoro-2-methylphenyl)-4-methylpentan-1-amine?
The IUPAC name of 3-(3-bromo-4-fluoro-2-methylphenyl)-4-methylpentan-1-amine (CID 84814432) is 3-(3-bromo-4-fluoro-2-methylphenyl)-4-methylpentan-1-amine.
What is the SMILES notation for 3-(3-bromo-4-fluoro-2-methylphenyl)-4-methylpentan-1-amine?
The canonical SMILES for 3-(3-bromo-4-fluoro-2-methylphenyl)-4-methylpentan-1-amine is Cc1c(C(CCN)C(C)C)ccc(F)c1Br.
What is the InChIKey of 3-(3-bromo-4-fluoro-2-methylphenyl)-4-methylpentan-1-amine?
The InChIKey is HUNZPOIKUMWAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrFN/c1-8(2)10(6-7-16)11-4-5-12(15)13(14)9(11)3/h4-5,8,10H,6-7,16H2,1-3H3.
What are the key properties of 3-(3-bromo-4-fluoro-2-methylphenyl)-4-methylpentan-1-amine?
3-(3-bromo-4-fluoro-2-methylphenyl)-4-methylpentan-1-amine has a molecular weight of 288.20 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-fluoro-2-methylphenyl)-4-methylpentan-1-amine is sourced from PubChem (CID 84814432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).