3-bromo-2-[[methyl(propan-2-yl)amino]methyl]aniline

C11H17BrN2 — CID 43349648

IUPAC3-bromo-2-[[methyl(propan-2-yl)amino]methyl]aniline
SMILESCC(C)N(C)Cc1c(N)cccc1Br
InChIInChI=1S/C11H17BrN2/c1-8(2)14(3)7-9-10(12)5-4-6-11(9)13/h4-6,8H,7,13H2,1-3H3
InChIKeyMKYKOMHJUONQQE-UHFFFAOYSA-N
MW257.17 g/mol
LogP2.87
Rot. Bonds3

About 3-bromo-2-[[methyl(propan-2-yl)amino]methyl]aniline

3-bromo-2-[[methyl(propan-2-yl)amino]methyl]aniline (PubChem CID 43349648) has the molecular formula C11H17BrN2 and a molecular weight of 257.17 g/mol. Its IUPAC name is 3-bromo-2-[[methyl(propan-2-yl)amino]methyl]aniline.

Molecular Properties

Compound Name3-bromo-2-[[methyl(propan-2-yl)amino]methyl]aniline
PubChem CID43349648
Molecular FormulaC11H17BrN2
Molecular Weight257.17 g/mol
Exact Mass256.06
IUPAC Name3-bromo-2-[[methyl(propan-2-yl)amino]methyl]aniline
SMILESCC(C)N(C)Cc1c(N)cccc1Br
InChIInChI=1S/C11H17BrN2/c1-8(2)14(3)7-9-10(12)5-4-6-11(9)13/h4-6,8H,7,13H2,1-3H3
InChIKeyMKYKOMHJUONQQE-UHFFFAOYSA-N
XLogP2.87
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.17
LogP ≤ 52.87
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

3-bromo-2-[[butan-2-yl(methyl)amino]methyl]aniline
CID 43272505
3-bromo-2-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]aniline
CID 62980354
3-bromo-2-[[methyl(2-propan-2-yloxyethyl)amino]methyl]aniline
CID 81059371
3-bromo-2-[[furan-2-ylmethyl(methyl)amino]methyl]aniline
CID 43526581
3-bromo-2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]aniline
CID 43349678
3-bromo-2-[[2-methoxyethyl(1-methoxypropan-2-yl)amino]methyl]aniline
CID 55000472
1-[(2-amino-6-bromophenyl)methyl-methylamino]-3-methoxypropan-2-ol
CID 54994947
2-[[bis(2-methoxyethyl)amino]methyl]-3-bromoaniline
CID 43587794
N-[(2-amino-6-bromophenyl)methyl]-1-ethyl-N-methylpiperidin-4-amine
CID 55004344
2-[[benzyl(ethyl)amino]methyl]-3-bromoaniline
CID 43168955
3-bromo-2-(propan-2-ylsulfinylmethyl)aniline
CID 61289455
3-bromo-2-(methoxymethyl)aniline
CID 43349731

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[[methyl(propan-2-yl)amino]methyl]aniline?
The IUPAC name of 3-bromo-2-[[methyl(propan-2-yl)amino]methyl]aniline (CID 43349648) is 3-bromo-2-[[methyl(propan-2-yl)amino]methyl]aniline.
What is the SMILES notation for 3-bromo-2-[[methyl(propan-2-yl)amino]methyl]aniline?
The canonical SMILES for 3-bromo-2-[[methyl(propan-2-yl)amino]methyl]aniline is CC(C)N(C)Cc1c(N)cccc1Br.
What is the InChIKey of 3-bromo-2-[[methyl(propan-2-yl)amino]methyl]aniline?
The InChIKey is MKYKOMHJUONQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2/c1-8(2)14(3)7-9-10(12)5-4-6-11(9)13/h4-6,8H,7,13H2,1-3H3.
What are the key properties of 3-bromo-2-[[methyl(propan-2-yl)amino]methyl]aniline?
3-bromo-2-[[methyl(propan-2-yl)amino]methyl]aniline has a molecular weight of 257.17 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[[methyl(propan-2-yl)amino]methyl]aniline is sourced from PubChem (CID 43349648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).