3-bromo-4-(diethylaminomethyl)aniline

C11H17BrN2 — CID 60795845

IUPAC3-bromo-4-(diethylaminomethyl)aniline
SMILESCCN(CC)Cc1ccc(N)cc1Br
InChIInChI=1S/C11H17BrN2/c1-3-14(4-2)8-9-5-6-10(13)7-11(9)12/h5-7H,3-4,8,13H2,1-2H3
InChIKeyGLNIUGJAJFLZMQ-UHFFFAOYSA-N
MW257.18 g/mol
LogP2.87
Rot. Bonds4

About 3-bromo-4-(diethylaminomethyl)aniline

3-bromo-4-(diethylaminomethyl)aniline (PubChem CID 60795845) has the molecular formula C11H17BrN2 and a molecular weight of 257.18 g/mol. Its IUPAC name is 3-bromo-4-(diethylaminomethyl)aniline.

Molecular Properties

Compound Name3-bromo-4-(diethylaminomethyl)aniline
PubChem CID60795845
Molecular FormulaC11H17BrN2
Molecular Weight257.18 g/mol
Exact Mass256.06
IUPAC Name3-bromo-4-(diethylaminomethyl)aniline
SMILESCCN(CC)Cc1ccc(N)cc1Br
InChIInChI=1S/C11H17BrN2/c1-3-14(4-2)8-9-5-6-10(13)7-11(9)12/h5-7H,3-4,8,13H2,1-2H3
InChIKeyGLNIUGJAJFLZMQ-UHFFFAOYSA-N
XLogP2.87
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.18
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

N'-[(4-amino-2-bromophenyl)methyl]-N,N,N'-triethylpropane-1,3-diamine
CID 102991581
2-[(4-amino-2-bromophenyl)methyl-ethylamino]acetamide
CID 103101438
2-[(4-amino-2-bromophenyl)methyl-ethylamino]-N,N-dimethylacetamide
CID 60792944
4-[[benzyl(propyl)amino]methyl]-3-bromoaniline
CID 60792626
3-bromo-4-[[methyl(2-methylbutan-2-yl)amino]methyl]aniline
CID 63983056
3-bromo-4-[(N-ethyl-2-methylanilino)methyl]aniline
CID 60797264
3-(diethylaminomethyl)-4-ethoxyaniline
CID 12703368
3-bromo-4-[[methyl(2-methylbutyl)amino]methyl]aniline
CID 60790711
3-bromo-4-butylaniline
CID 126973176
N-[(4-amino-2-bromophenyl)methyl]-1-ethyl-N-methylpiperidin-4-amine
CID 55004493
4-(aminomethyl)-3-bromoaniline;hydrochloride
CID 122199413
4-[[ethyl(prop-2-ynyl)amino]methyl]-3-fluoroaniline
CID 107796737

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(diethylaminomethyl)aniline?
The IUPAC name of 3-bromo-4-(diethylaminomethyl)aniline (CID 60795845) is 3-bromo-4-(diethylaminomethyl)aniline.
What is the SMILES notation for 3-bromo-4-(diethylaminomethyl)aniline?
The canonical SMILES for 3-bromo-4-(diethylaminomethyl)aniline is CCN(CC)Cc1ccc(N)cc1Br.
What is the InChIKey of 3-bromo-4-(diethylaminomethyl)aniline?
The InChIKey is GLNIUGJAJFLZMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2/c1-3-14(4-2)8-9-5-6-10(13)7-11(9)12/h5-7H,3-4,8,13H2,1-2H3.
What are the key properties of 3-bromo-4-(diethylaminomethyl)aniline?
3-bromo-4-(diethylaminomethyl)aniline has a molecular weight of 257.18 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(diethylaminomethyl)aniline is sourced from PubChem (CID 60795845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).