3-bromo-5-[(5-methylhexylamino)methyl]aniline

C14H23BrN2 — CID 113287591

IUPAC3-bromo-5-[(5-methylhexylamino)methyl]aniline
SMILESCC(C)CCCCNCc1cc(N)cc(Br)c1
InChIInChI=1S/C14H23BrN2/c1-11(2)5-3-4-6-17-10-12-7-13(15)9-14(16)8-12/h7-9,11,17H,3-6,10,16H2,1-2H3
InChIKeyIYYCNAVTJNKFAB-UHFFFAOYSA-N
MW299.26 g/mol
LogP3.95
Rot. Bonds7

About 3-bromo-5-[(5-methylhexylamino)methyl]aniline

3-bromo-5-[(5-methylhexylamino)methyl]aniline (PubChem CID 113287591) has the molecular formula C14H23BrN2 and a molecular weight of 299.26 g/mol. Its IUPAC name is 3-bromo-5-[(5-methylhexylamino)methyl]aniline.

Molecular Properties

Compound Name3-bromo-5-[(5-methylhexylamino)methyl]aniline
PubChem CID113287591
Molecular FormulaC14H23BrN2
Molecular Weight299.26 g/mol
Exact Mass298.10
IUPAC Name3-bromo-5-[(5-methylhexylamino)methyl]aniline
SMILESCC(C)CCCCNCc1cc(N)cc(Br)c1
InChIInChI=1S/C14H23BrN2/c1-11(2)5-3-4-6-17-10-12-7-13(15)9-14(16)8-12/h7-9,11,17H,3-6,10,16H2,1-2H3
InChIKeyIYYCNAVTJNKFAB-UHFFFAOYSA-N
XLogP3.95
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.26
LogP ≤ 53.95
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-[(3,5-dichlorophenyl)methyl]-5-methylhexan-1-amine
CID 113287343
N-[(3,5-dimethylphenyl)methyl]-7-methyloctan-1-amine
CID 60689891
3-bromo-5-[(4,4,4-trifluorobutylamino)methyl]aniline
CID 115520249
5-bromo-2-[(7-methyloctylamino)methyl]aniline
CID 107815766
2-fluoro-4-[(5-methylhexylamino)methyl]aniline
CID 113287600
2-bromo-6-methoxy-4-[(5-methylhexylamino)methyl]phenol
CID 115324827
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-5-methylhexan-1-amine
CID 115324956
3-[[bis(3-methylbutyl)amino]methyl]-5-bromoaniline
CID 107869315
3-bromo-5-(3-methylbutylsulfonylmethyl)aniline
CID 107751717
4-[2-(5-methylhexylamino)ethyl]aniline
CID 115326174
N-[(3-bromo-5-methylphenyl)methyl]-N'-propan-2-ylpropane-1,3-diamine
CID 104851468
3-bromo-5-(3-methylbutylsulfinylmethyl)aniline
CID 107753873

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[(5-methylhexylamino)methyl]aniline?
The IUPAC name of 3-bromo-5-[(5-methylhexylamino)methyl]aniline (CID 113287591) is 3-bromo-5-[(5-methylhexylamino)methyl]aniline.
What is the SMILES notation for 3-bromo-5-[(5-methylhexylamino)methyl]aniline?
The canonical SMILES for 3-bromo-5-[(5-methylhexylamino)methyl]aniline is CC(C)CCCCNCc1cc(N)cc(Br)c1.
What is the InChIKey of 3-bromo-5-[(5-methylhexylamino)methyl]aniline?
The InChIKey is IYYCNAVTJNKFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN2/c1-11(2)5-3-4-6-17-10-12-7-13(15)9-14(16)8-12/h7-9,11,17H,3-6,10,16H2,1-2H3.
What are the key properties of 3-bromo-5-[(5-methylhexylamino)methyl]aniline?
3-bromo-5-[(5-methylhexylamino)methyl]aniline has a molecular weight of 299.26 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[(5-methylhexylamino)methyl]aniline is sourced from PubChem (CID 113287591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).