3-[[bis(3-methylbutyl)amino]methyl]-5-bromoaniline

C17H29BrN2 — CID 107869315

IUPAC3-[[bis(3-methylbutyl)amino]methyl]-5-bromoaniline
SMILESCC(C)CCN(CCC(C)C)Cc1cc(N)cc(Br)c1
InChIInChI=1S/C17H29BrN2/c1-13(2)5-7-20(8-6-14(3)4)12-15-9-16(18)11-17(19)10-15/h9-11,13-14H,5-8,12,19H2,1-4H3
InChIKeyRFTANELEHUYJBP-UHFFFAOYSA-N
MW341.34 g/mol
LogP4.93
Rot. Bonds8

About 3-[[bis(3-methylbutyl)amino]methyl]-5-bromoaniline

3-[[bis(3-methylbutyl)amino]methyl]-5-bromoaniline (PubChem CID 107869315) has the molecular formula C17H29BrN2 and a molecular weight of 341.34 g/mol. Its IUPAC name is 3-[[bis(3-methylbutyl)amino]methyl]-5-bromoaniline.

Molecular Properties

Compound Name3-[[bis(3-methylbutyl)amino]methyl]-5-bromoaniline
PubChem CID107869315
Molecular FormulaC17H29BrN2
Molecular Weight341.34 g/mol
Exact Mass340.15
IUPAC Name3-[[bis(3-methylbutyl)amino]methyl]-5-bromoaniline
SMILESCC(C)CCN(CCC(C)C)Cc1cc(N)cc(Br)c1
InChIInChI=1S/C17H29BrN2/c1-13(2)5-7-20(8-6-14(3)4)12-15-9-16(18)11-17(19)10-15/h9-11,13-14H,5-8,12,19H2,1-4H3
InChIKeyRFTANELEHUYJBP-UHFFFAOYSA-N
XLogP4.93
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.34
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-amino-5-bromophenyl)methyl-(2-hydroxyethyl)amino]ethanol
CID 103349937
N'-[(3-amino-5-bromophenyl)methyl]-N,N,N'-triethylpropane-1,3-diamine
CID 102994556
3-bromo-5-(3-methylbutylsulfonylmethyl)aniline
CID 107751717
3-bromo-5-(3-methylbutylsulfinylmethyl)aniline
CID 107753873
3-bromo-5-[(5-methylhexylamino)methyl]aniline
CID 113287591
4-[[bis(3-methylbutyl)amino]methyl]-2-chloroaniline
CID 107870160
N'-[(3-bromo-5-fluorophenyl)methyl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine
CID 79706916
3-[[bis(3-methylbutyl)amino]methyl]-4-bromophenol
CID 107871875
3-[[bis(3-methylbutyl)amino]methyl]-4-methoxyaniline
CID 107869299
3-bromo-5-(propan-2-ylsulfinylmethyl)aniline
CID 103351412
N-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-N-(3-methylbutyl)butan-1-amine
CID 107870844
N-[[3-(aminomethyl)-4-fluorophenyl]methyl]-3-methyl-N-(3-methylbutyl)butan-1-amine
CID 107878711

Frequently Asked Questions

What is the IUPAC name of 3-[[bis(3-methylbutyl)amino]methyl]-5-bromoaniline?
The IUPAC name of 3-[[bis(3-methylbutyl)amino]methyl]-5-bromoaniline (CID 107869315) is 3-[[bis(3-methylbutyl)amino]methyl]-5-bromoaniline.
What is the SMILES notation for 3-[[bis(3-methylbutyl)amino]methyl]-5-bromoaniline?
The canonical SMILES for 3-[[bis(3-methylbutyl)amino]methyl]-5-bromoaniline is CC(C)CCN(CCC(C)C)Cc1cc(N)cc(Br)c1.
What is the InChIKey of 3-[[bis(3-methylbutyl)amino]methyl]-5-bromoaniline?
The InChIKey is RFTANELEHUYJBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29BrN2/c1-13(2)5-7-20(8-6-14(3)4)12-15-9-16(18)11-17(19)10-15/h9-11,13-14H,5-8,12,19H2,1-4H3.
What are the key properties of 3-[[bis(3-methylbutyl)amino]methyl]-5-bromoaniline?
3-[[bis(3-methylbutyl)amino]methyl]-5-bromoaniline has a molecular weight of 341.34 g/mol, XLogP of 4.93, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[bis(3-methylbutyl)amino]methyl]-5-bromoaniline is sourced from PubChem (CID 107869315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).