3-bromo-N-(1-methoxy-4-methylpentan-3-yl)aniline

C13H20BrNO — CID 115916693

IUPAC3-bromo-N-(1-methoxy-4-methylpentan-3-yl)aniline
SMILESCOCCC(Nc1cccc(Br)c1)C(C)C
InChIInChI=1S/C13H20BrNO/c1-10(2)13(7-8-16-3)15-12-6-4-5-11(14)9-12/h4-6,9-10,13,15H,7-8H2,1-3H3
InChIKeyUZPJGLJRSZJFNN-UHFFFAOYSA-N
MW286.21 g/mol
LogP3.92
Rot. Bonds6

About 3-bromo-N-(1-methoxy-4-methylpentan-3-yl)aniline

3-bromo-N-(1-methoxy-4-methylpentan-3-yl)aniline (PubChem CID 115916693) has the molecular formula C13H20BrNO and a molecular weight of 286.21 g/mol. Its IUPAC name is 3-bromo-N-(1-methoxy-4-methylpentan-3-yl)aniline.

Molecular Properties

Compound Name3-bromo-N-(1-methoxy-4-methylpentan-3-yl)aniline
PubChem CID115916693
Molecular FormulaC13H20BrNO
Molecular Weight286.21 g/mol
Exact Mass285.07
IUPAC Name3-bromo-N-(1-methoxy-4-methylpentan-3-yl)aniline
SMILESCOCCC(Nc1cccc(Br)c1)C(C)C
InChIInChI=1S/C13H20BrNO/c1-10(2)13(7-8-16-3)15-12-6-4-5-11(14)9-12/h4-6,9-10,13,15H,7-8H2,1-3H3
InChIKeyUZPJGLJRSZJFNN-UHFFFAOYSA-N
XLogP3.92
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-N-(1-methoxy-4-methylpentan-3-yl)aniline
CID 115919191
2-N-(3-bromophenyl)-3-methylbutane-1,2-diamine
CID 65377898
3-bromo-N-propan-2-ylaniline
CID 23291934
3-bromo-N-(2-methoxy-1-phenylethyl)aniline
CID 103463420
N-[(1S)-1-(3-bromophenyl)ethyl]-1-methoxy-3-methylbutan-2-amine
CID 81382071
2-[1-(3-bromoanilino)ethyl]benzene-1,3-diol
CID 107710405
3-bromo-N-(1,1-difluoropropan-2-yl)aniline
CID 102867830
N-(1,3-dimethoxypropan-2-yl)-3-methylaniline
CID 13275408
N-(3-bromophenyl)-N'-(2-methoxyethyl)-N'-(2-methylpropyl)ethane-1,2-diamine
CID 62556159
3-bromo-N-[2-(3-methoxypropoxy)ethyl]aniline
CID 62566662
3-methoxy-N-[(3S)-2-methylpentan-3-yl]aniline
CID 93283290
methyl 2-(3-bromoanilino)hexanoate
CID 61351760

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(1-methoxy-4-methylpentan-3-yl)aniline?
The IUPAC name of 3-bromo-N-(1-methoxy-4-methylpentan-3-yl)aniline (CID 115916693) is 3-bromo-N-(1-methoxy-4-methylpentan-3-yl)aniline.
What is the SMILES notation for 3-bromo-N-(1-methoxy-4-methylpentan-3-yl)aniline?
The canonical SMILES for 3-bromo-N-(1-methoxy-4-methylpentan-3-yl)aniline is COCCC(Nc1cccc(Br)c1)C(C)C.
What is the InChIKey of 3-bromo-N-(1-methoxy-4-methylpentan-3-yl)aniline?
The InChIKey is UZPJGLJRSZJFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO/c1-10(2)13(7-8-16-3)15-12-6-4-5-11(14)9-12/h4-6,9-10,13,15H,7-8H2,1-3H3.
What are the key properties of 3-bromo-N-(1-methoxy-4-methylpentan-3-yl)aniline?
3-bromo-N-(1-methoxy-4-methylpentan-3-yl)aniline has a molecular weight of 286.21 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(1-methoxy-4-methylpentan-3-yl)aniline is sourced from PubChem (CID 115916693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).