N-[(4-bromo-2-fluoro-5-methylphenyl)methyl]-2-methylpropan-1-amine

C12H17BrFN — CID 171906163

IUPACN-[(4-bromo-2-fluoro-5-methylphenyl)methyl]-2-methylpropan-1-amine
SMILESCc1cc(CNCC(C)C)c(F)cc1Br
InChIInChI=1S/C12H17BrFN/c1-8(2)6-15-7-10-4-9(3)11(13)5-12(10)14/h4-5,8,15H,6-7H2,1-3H3
InChIKeyNCVQDAZROYHNTG-UHFFFAOYSA-N
MW274.18 g/mol
LogP3.64
Rot. Bonds4

About N-[(4-bromo-2-fluoro-5-methylphenyl)methyl]-2-methylpropan-1-amine

N-[(4-bromo-2-fluoro-5-methylphenyl)methyl]-2-methylpropan-1-amine (PubChem CID 171906163) has the molecular formula C12H17BrFN and a molecular weight of 274.18 g/mol. Its IUPAC name is N-[(4-bromo-2-fluoro-5-methylphenyl)methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-2-fluoro-5-methylphenyl)methyl]-2-methylpropan-1-amine
PubChem CID171906163
Molecular FormulaC12H17BrFN
Molecular Weight274.18 g/mol
Exact Mass273.05
IUPAC NameN-[(4-bromo-2-fluoro-5-methylphenyl)methyl]-2-methylpropan-1-amine
SMILESCc1cc(CNCC(C)C)c(F)cc1Br
InChIInChI=1S/C12H17BrFN/c1-8(2)6-15-7-10-4-9(3)11(13)5-12(10)14/h4-5,8,15H,6-7H2,1-3H3
InChIKeyNCVQDAZROYHNTG-UHFFFAOYSA-N
XLogP3.64
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.18
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(2-bromo-5-fluorophenyl)methyl]-2-methylpropan-1-amine
CID 28566155
N-[(4-bromo-3-methylphenyl)methyl]-2-methylpropan-1-amine
CID 66472971
(4-bromo-2-fluoro-5-methylphenyl)methanamine;hydrochloride
CID 171906157
N-[(2,4-difluorophenyl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine
CID 113405469
6-(4-bromo-2,5-difluorophenyl)-N-(2-methylpropyl)hexan-1-amine
CID 65306559
N-[(4-bromo-2-fluoro-5-methylphenyl)methyl]oxan-4-amine
CID 171906168
N-[(2-fluoro-5-methoxyphenyl)methyl]-2-methylpropan-1-amine
CID 167530984
N-[(4-bromo-6,7-difluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine
CID 107102905
N-[(3-bromo-2,6-difluorophenyl)methyl]-2-methylpropan-1-amine
CID 106942499
N-[(5-chloro-2-methylsulfanylphenyl)methyl]-2-methylpropan-1-amine
CID 114864701
N-[(3-bromo-4-methylphenyl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine
CID 113405445
N-[[5-(3-bromo-4-fluorophenyl)-1,2-oxazol-4-yl]methyl]-2-methylpropan-1-amine
CID 65240288

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-fluoro-5-methylphenyl)methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[(4-bromo-2-fluoro-5-methylphenyl)methyl]-2-methylpropan-1-amine (CID 171906163) is N-[(4-bromo-2-fluoro-5-methylphenyl)methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[(4-bromo-2-fluoro-5-methylphenyl)methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[(4-bromo-2-fluoro-5-methylphenyl)methyl]-2-methylpropan-1-amine is Cc1cc(CNCC(C)C)c(F)cc1Br.
What is the InChIKey of N-[(4-bromo-2-fluoro-5-methylphenyl)methyl]-2-methylpropan-1-amine?
The InChIKey is NCVQDAZROYHNTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrFN/c1-8(2)6-15-7-10-4-9(3)11(13)5-12(10)14/h4-5,8,15H,6-7H2,1-3H3.
What are the key properties of N-[(4-bromo-2-fluoro-5-methylphenyl)methyl]-2-methylpropan-1-amine?
N-[(4-bromo-2-fluoro-5-methylphenyl)methyl]-2-methylpropan-1-amine has a molecular weight of 274.18 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-fluoro-5-methylphenyl)methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 171906163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).