3-bromo-N-[1-[4-(dimethylamino)phenyl]ethyl]-4-methylaniline

C17H21BrN2 — CID 63462952

IUPAC3-bromo-N-[1-[4-(dimethylamino)phenyl]ethyl]-4-methylaniline
SMILESCc1ccc(NC(C)c2ccc(N(C)C)cc2)cc1Br
InChIInChI=1S/C17H21BrN2/c1-12-5-8-15(11-17(12)18)19-13(2)14-6-9-16(10-7-14)20(3)4/h5-11,13,19H,1-4H3
InChIKeyKQJBZSCSFLRVQX-UHFFFAOYSA-N
MW333.27 g/mol
LogP5.00
Rot. Bonds4

About 3-bromo-N-[1-[4-(dimethylamino)phenyl]ethyl]-4-methylaniline

3-bromo-N-[1-[4-(dimethylamino)phenyl]ethyl]-4-methylaniline (PubChem CID 63462952) has the molecular formula C17H21BrN2 and a molecular weight of 333.27 g/mol. Its IUPAC name is 3-bromo-N-[1-[4-(dimethylamino)phenyl]ethyl]-4-methylaniline.

Molecular Properties

Compound Name3-bromo-N-[1-[4-(dimethylamino)phenyl]ethyl]-4-methylaniline
PubChem CID63462952
Molecular FormulaC17H21BrN2
Molecular Weight333.27 g/mol
Exact Mass332.09
IUPAC Name3-bromo-N-[1-[4-(dimethylamino)phenyl]ethyl]-4-methylaniline
SMILESCc1ccc(NC(C)c2ccc(N(C)C)cc2)cc1Br
InChIInChI=1S/C17H21BrN2/c1-12-5-8-15(11-17(12)18)19-13(2)14-6-9-16(10-7-14)20(3)4/h5-11,13,19H,1-4H3
InChIKeyKQJBZSCSFLRVQX-UHFFFAOYSA-N
XLogP5.00
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.27
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-N,4-N-dimethylbenzene-1,4-diamine
CID 43778749
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-bromo-4-methylaniline
CID 63464566
N-[1-[4-(dimethylamino)phenyl]ethyl]-5-methylpyridin-3-amine
CID 103932325
3-chloro-N-[1-[4-(dimethylamino)phenyl]ethyl]aniline
CID 43762049
1-N-[1-(4-bromophenyl)ethyl]-3-N,3-N-dimethylbenzene-1,3-diamine
CID 115375943
N-[1-[4-(dimethylamino)phenyl]ethyl]-1,3-benzothiazol-6-amine
CID 103936344
4-bromo-N-[1-(4-fluorophenyl)ethyl]-3-methylaniline
CID 43080628
5-[1-(4-bromophenyl)ethylamino]-2-methylbenzenesulfonamide
CID 43105910
2-[4-[1-[4-(dimethylamino)phenyl]ethylamino]phenyl]ethanol
CID 61238255
3-bromo-4-methyl-N-(5-methylhexan-2-yl)aniline
CID 63464565
2-bromo-6-chloro-N-[1-[4-(dimethylamino)phenyl]ethyl]-4-fluoroaniline
CID 107610538
N-[1-[4-(dimethylamino)phenyl]ethyl]-3-ethoxyaniline
CID 60935970

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[1-[4-(dimethylamino)phenyl]ethyl]-4-methylaniline?
The IUPAC name of 3-bromo-N-[1-[4-(dimethylamino)phenyl]ethyl]-4-methylaniline (CID 63462952) is 3-bromo-N-[1-[4-(dimethylamino)phenyl]ethyl]-4-methylaniline.
What is the SMILES notation for 3-bromo-N-[1-[4-(dimethylamino)phenyl]ethyl]-4-methylaniline?
The canonical SMILES for 3-bromo-N-[1-[4-(dimethylamino)phenyl]ethyl]-4-methylaniline is Cc1ccc(NC(C)c2ccc(N(C)C)cc2)cc1Br.
What is the InChIKey of 3-bromo-N-[1-[4-(dimethylamino)phenyl]ethyl]-4-methylaniline?
The InChIKey is KQJBZSCSFLRVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2/c1-12-5-8-15(11-17(12)18)19-13(2)14-6-9-16(10-7-14)20(3)4/h5-11,13,19H,1-4H3.
What are the key properties of 3-bromo-N-[1-[4-(dimethylamino)phenyl]ethyl]-4-methylaniline?
3-bromo-N-[1-[4-(dimethylamino)phenyl]ethyl]-4-methylaniline has a molecular weight of 333.27 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[1-[4-(dimethylamino)phenyl]ethyl]-4-methylaniline is sourced from PubChem (CID 63462952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).