N-[(2-bromo-5-fluorophenyl)methyl]-5-methylhexan-1-amine

C14H21BrFN — CID 113287438

IUPACN-[(2-bromo-5-fluorophenyl)methyl]-5-methylhexan-1-amine
SMILESCC(C)CCCCNCc1cc(F)ccc1Br
InChIInChI=1S/C14H21BrFN/c1-11(2)5-3-4-8-17-10-12-9-13(16)6-7-14(12)15/h6-7,9,11,17H,3-5,8,10H2,1-2H3
InChIKeyGYCMWZRSILIBSK-UHFFFAOYSA-N
MW302.23 g/mol
LogP4.50
Rot. Bonds7

About N-[(2-bromo-5-fluorophenyl)methyl]-5-methylhexan-1-amine

N-[(2-bromo-5-fluorophenyl)methyl]-5-methylhexan-1-amine (PubChem CID 113287438) has the molecular formula C14H21BrFN and a molecular weight of 302.23 g/mol. Its IUPAC name is N-[(2-bromo-5-fluorophenyl)methyl]-5-methylhexan-1-amine.

Molecular Properties

Compound NameN-[(2-bromo-5-fluorophenyl)methyl]-5-methylhexan-1-amine
PubChem CID113287438
Molecular FormulaC14H21BrFN
Molecular Weight302.23 g/mol
Exact Mass301.08
IUPAC NameN-[(2-bromo-5-fluorophenyl)methyl]-5-methylhexan-1-amine
SMILESCC(C)CCCCNCc1cc(F)ccc1Br
InChIInChI=1S/C14H21BrFN/c1-11(2)5-3-4-8-17-10-12-9-13(16)6-7-14(12)15/h6-7,9,11,17H,3-5,8,10H2,1-2H3
InChIKeyGYCMWZRSILIBSK-UHFFFAOYSA-N
XLogP4.50
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.23
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-bromo-5-fluorophenyl)methyl]octan-1-amine
CID 55191408
N-[(2-bromo-5-fluorophenyl)methyl]-2-methylpropan-1-amine
CID 28566155
N-[(2-chloro-4-fluorophenyl)methyl]-7-methyloctan-1-amine
CID 103604958
4-fluoro-2-[(4-methylpentylamino)methyl]phenol
CID 103948054
(2R)-1-[(2-bromo-5-fluorophenyl)methylamino]propan-2-ol
CID 93083077
(3R)-N-[(2-bromo-5-fluorophenyl)methyl]-3-[(S)-methylsulfinyl]butan-1-amine
CID 97102273
N-[(2-bromo-5-fluorophenyl)methyl]-5-methylhexan-2-amine
CID 63452803
N-[(2-bromo-5-fluorophenyl)methyl]-1-(5-fluoro-2-methylphenyl)methanamine
CID 115967971
N-[(2-bromo-4-chlorophenyl)methyl]-5-methylhexan-1-amine
CID 115324662
2-N-[(2-bromo-5-fluorophenyl)methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine
CID 54958788
2-[(2-bromo-5-fluorophenyl)methylamino]-N-methylethanesulfonamide
CID 102675065
3-[(2-bromo-5-fluorophenyl)methylamino]-2-methylpropan-1-ol
CID 65036447

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-fluorophenyl)methyl]-5-methylhexan-1-amine?
The IUPAC name of N-[(2-bromo-5-fluorophenyl)methyl]-5-methylhexan-1-amine (CID 113287438) is N-[(2-bromo-5-fluorophenyl)methyl]-5-methylhexan-1-amine.
What is the SMILES notation for N-[(2-bromo-5-fluorophenyl)methyl]-5-methylhexan-1-amine?
The canonical SMILES for N-[(2-bromo-5-fluorophenyl)methyl]-5-methylhexan-1-amine is CC(C)CCCCNCc1cc(F)ccc1Br.
What is the InChIKey of N-[(2-bromo-5-fluorophenyl)methyl]-5-methylhexan-1-amine?
The InChIKey is GYCMWZRSILIBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrFN/c1-11(2)5-3-4-8-17-10-12-9-13(16)6-7-14(12)15/h6-7,9,11,17H,3-5,8,10H2,1-2H3.
What are the key properties of N-[(2-bromo-5-fluorophenyl)methyl]-5-methylhexan-1-amine?
N-[(2-bromo-5-fluorophenyl)methyl]-5-methylhexan-1-amine has a molecular weight of 302.23 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-fluorophenyl)methyl]-5-methylhexan-1-amine is sourced from PubChem (CID 113287438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).