3,5-dibromo-4-chloro-N,N-di(propan-2-yl)aniline

C12H16Br2ClN — CID 170936550

IUPAC3,5-dibromo-4-chloro-N,N-di(propan-2-yl)aniline
SMILESCC(C)N(c1cc(Br)c(Cl)c(Br)c1)C(C)C
InChIInChI=1S/C12H16Br2ClN/c1-7(2)16(8(3)4)9-5-10(13)12(15)11(14)6-9/h5-8H,1-4H3
InChIKeyDXOZCEUUHTVREV-UHFFFAOYSA-N
MW369.53 g/mol
LogP5.49
Rot. Bonds3

About 3,5-dibromo-4-chloro-N,N-di(propan-2-yl)aniline

3,5-dibromo-4-chloro-N,N-di(propan-2-yl)aniline (PubChem CID 170936550) has the molecular formula C12H16Br2ClN and a molecular weight of 369.53 g/mol. Its IUPAC name is 3,5-dibromo-4-chloro-N,N-di(propan-2-yl)aniline.

Molecular Properties

Compound Name3,5-dibromo-4-chloro-N,N-di(propan-2-yl)aniline
PubChem CID170936550
Molecular FormulaC12H16Br2ClN
Molecular Weight369.53 g/mol
Exact Mass366.93
IUPAC Name3,5-dibromo-4-chloro-N,N-di(propan-2-yl)aniline
SMILESCC(C)N(c1cc(Br)c(Cl)c(Br)c1)C(C)C
InChIInChI=1S/C12H16Br2ClN/c1-7(2)16(8(3)4)9-5-10(13)12(15)11(14)6-9/h5-8H,1-4H3
InChIKeyDXOZCEUUHTVREV-UHFFFAOYSA-N
XLogP5.49
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.53
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3,5-dibromo-4-chlorobenzenesulfonamide
CID 171009073
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CID 44891130
3-bromo-2-chloro-5-propan-2-ylbenzaldehyde
CID 163198279
1,2,5-tribromo-3,4-dichlorobenzene
CID 86016218
(1R,2R)-1-amino-1-(2-amino-5-bromo-4-chlorophenyl)propan-2-ol
CID 130649240
1-bromo-2-chloro-5-fluoro-4-propan-2-ylsulfonylbenzene
CID 118359588
2-bromo-N-methyl-N-propan-2-ylaniline
CID 53401387
3-bromo-4-chloro-5-methylbenzenesulfonamide
CID 171001910
1-(5-bromo-4-chloro-2-methylphenyl)ethanamine
CID 84803604
N-[(5-bromo-4,7-dichloro-3-propyl-1-benzofuran-2-yl)methyl]propan-2-amine
CID 107662972
1,3-dibromo-2-chloro-4-fluoro-5-methylbenzene
CID 171366880

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-4-chloro-N,N-di(propan-2-yl)aniline?
The IUPAC name of 3,5-dibromo-4-chloro-N,N-di(propan-2-yl)aniline (CID 170936550) is 3,5-dibromo-4-chloro-N,N-di(propan-2-yl)aniline.
What is the SMILES notation for 3,5-dibromo-4-chloro-N,N-di(propan-2-yl)aniline?
The canonical SMILES for 3,5-dibromo-4-chloro-N,N-di(propan-2-yl)aniline is CC(C)N(c1cc(Br)c(Cl)c(Br)c1)C(C)C.
What is the InChIKey of 3,5-dibromo-4-chloro-N,N-di(propan-2-yl)aniline?
The InChIKey is DXOZCEUUHTVREV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Br2ClN/c1-7(2)16(8(3)4)9-5-10(13)12(15)11(14)6-9/h5-8H,1-4H3.
What are the key properties of 3,5-dibromo-4-chloro-N,N-di(propan-2-yl)aniline?
3,5-dibromo-4-chloro-N,N-di(propan-2-yl)aniline has a molecular weight of 369.53 g/mol, XLogP of 5.49, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-4-chloro-N,N-di(propan-2-yl)aniline is sourced from PubChem (CID 170936550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).