5-bromo-2-[(7-methyloctylamino)methyl]aniline

C16H27BrN2 — CID 107815766

IUPAC5-bromo-2-[(7-methyloctylamino)methyl]aniline
SMILESCC(C)CCCCCCNCc1ccc(Br)cc1N
InChIInChI=1S/C16H27BrN2/c1-13(2)7-5-3-4-6-10-19-12-14-8-9-15(17)11-16(14)18/h8-9,11,13,19H,3-7,10,12,18H2,1-2H3
InChIKeyLVHYNWNAOQBHMB-UHFFFAOYSA-N
MW327.31 g/mol
LogP4.73
Rot. Bonds9

About 5-bromo-2-[(7-methyloctylamino)methyl]aniline

5-bromo-2-[(7-methyloctylamino)methyl]aniline (PubChem CID 107815766) has the molecular formula C16H27BrN2 and a molecular weight of 327.31 g/mol. Its IUPAC name is 5-bromo-2-[(7-methyloctylamino)methyl]aniline.

Molecular Properties

Compound Name5-bromo-2-[(7-methyloctylamino)methyl]aniline
PubChem CID107815766
Molecular FormulaC16H27BrN2
Molecular Weight327.31 g/mol
Exact Mass326.14
IUPAC Name5-bromo-2-[(7-methyloctylamino)methyl]aniline
SMILESCC(C)CCCCCCNCc1ccc(Br)cc1N
InChIInChI=1S/C16H27BrN2/c1-13(2)7-5-3-4-6-10-19-12-14-8-9-15(17)11-16(14)18/h8-9,11,13,19H,3-7,10,12,18H2,1-2H3
InChIKeyLVHYNWNAOQBHMB-UHFFFAOYSA-N
XLogP4.73
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-bromo-4-chlorophenyl)methyl]-5-methylhexan-1-amine
CID 115324662
5-bromo-2-[(heptan-2-ylamino)methyl]aniline
CID 79713483
3-bromo-5-[(5-methylhexylamino)methyl]aniline
CID 113287591
N-[(2-bromo-5-fluorophenyl)methyl]-5-methylhexan-1-amine
CID 113287438
N-[(2-chloro-4-fluorophenyl)methyl]-7-methyloctan-1-amine
CID 103604958
5-bromo-2-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]aniline
CID 79713598
N-[(2-ethylphenyl)methyl]-7-methyloctan-1-amine
CID 63421085
7-methyl-N-[(2-methylphenyl)methyl]octan-1-amine
CID 28527730
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-7-methyloctan-1-amine
CID 43391945
N-[(2-fluoro-4-methoxyphenyl)methyl]-7-methyloctan-1-amine
CID 107814945
2-[4-bromo-2-[(4-methylpentylamino)methyl]phenoxy]acetamide;hydrochloride
CID 90484137
2-fluoro-4-[(5-methylhexylamino)methyl]aniline
CID 113287600

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(7-methyloctylamino)methyl]aniline?
The IUPAC name of 5-bromo-2-[(7-methyloctylamino)methyl]aniline (CID 107815766) is 5-bromo-2-[(7-methyloctylamino)methyl]aniline.
What is the SMILES notation for 5-bromo-2-[(7-methyloctylamino)methyl]aniline?
The canonical SMILES for 5-bromo-2-[(7-methyloctylamino)methyl]aniline is CC(C)CCCCCCNCc1ccc(Br)cc1N.
What is the InChIKey of 5-bromo-2-[(7-methyloctylamino)methyl]aniline?
The InChIKey is LVHYNWNAOQBHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27BrN2/c1-13(2)7-5-3-4-6-10-19-12-14-8-9-15(17)11-16(14)18/h8-9,11,13,19H,3-7,10,12,18H2,1-2H3.
What are the key properties of 5-bromo-2-[(7-methyloctylamino)methyl]aniline?
5-bromo-2-[(7-methyloctylamino)methyl]aniline has a molecular weight of 327.31 g/mol, XLogP of 4.73, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(7-methyloctylamino)methyl]aniline is sourced from PubChem (CID 107815766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).