N-[1-(azepan-2-yl)propan-2-yl]-4-bromo-2,3-dichloroaniline

C15H21BrCl2N2 — CID 107788121

IUPACN-[1-(azepan-2-yl)propan-2-yl]-4-bromo-2,3-dichloroaniline
SMILESCC(CC1CCCCCN1)Nc1ccc(Br)c(Cl)c1Cl
InChIInChI=1S/C15H21BrCl2N2/c1-10(9-11-5-3-2-4-8-19-11)20-13-7-6-12(16)14(17)15(13)18/h6-7,10-11,19-20H,2-5,8-9H2,1H3
InChIKeyIFWBRYVOLUSJOT-UHFFFAOYSA-N
MW380.16 g/mol
LogP5.48
Rot. Bonds4

About N-[1-(azepan-2-yl)propan-2-yl]-4-bromo-2,3-dichloroaniline

N-[1-(azepan-2-yl)propan-2-yl]-4-bromo-2,3-dichloroaniline (PubChem CID 107788121) has the molecular formula C15H21BrCl2N2 and a molecular weight of 380.16 g/mol. Its IUPAC name is N-[1-(azepan-2-yl)propan-2-yl]-4-bromo-2,3-dichloroaniline.

Molecular Properties

Compound NameN-[1-(azepan-2-yl)propan-2-yl]-4-bromo-2,3-dichloroaniline
PubChem CID107788121
Molecular FormulaC15H21BrCl2N2
Molecular Weight380.16 g/mol
Exact Mass378.03
IUPAC NameN-[1-(azepan-2-yl)propan-2-yl]-4-bromo-2,3-dichloroaniline
SMILESCC(CC1CCCCCN1)Nc1ccc(Br)c(Cl)c1Cl
InChIInChI=1S/C15H21BrCl2N2/c1-10(9-11-5-3-2-4-8-19-11)20-13-7-6-12(16)14(17)15(13)18/h6-7,10-11,19-20H,2-5,8-9H2,1H3
InChIKeyIFWBRYVOLUSJOT-UHFFFAOYSA-N
XLogP5.48
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.16
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(azepan-2-yl)propan-2-yl]-4-bromo-2,3-dichloroaniline?
The IUPAC name of N-[1-(azepan-2-yl)propan-2-yl]-4-bromo-2,3-dichloroaniline (CID 107788121) is N-[1-(azepan-2-yl)propan-2-yl]-4-bromo-2,3-dichloroaniline.
What is the SMILES notation for N-[1-(azepan-2-yl)propan-2-yl]-4-bromo-2,3-dichloroaniline?
The canonical SMILES for N-[1-(azepan-2-yl)propan-2-yl]-4-bromo-2,3-dichloroaniline is CC(CC1CCCCCN1)Nc1ccc(Br)c(Cl)c1Cl.
What is the InChIKey of N-[1-(azepan-2-yl)propan-2-yl]-4-bromo-2,3-dichloroaniline?
The InChIKey is IFWBRYVOLUSJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrCl2N2/c1-10(9-11-5-3-2-4-8-19-11)20-13-7-6-12(16)14(17)15(13)18/h6-7,10-11,19-20H,2-5,8-9H2,1H3.
What are the key properties of N-[1-(azepan-2-yl)propan-2-yl]-4-bromo-2,3-dichloroaniline?
N-[1-(azepan-2-yl)propan-2-yl]-4-bromo-2,3-dichloroaniline has a molecular weight of 380.16 g/mol, XLogP of 5.48, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(azepan-2-yl)propan-2-yl]-4-bromo-2,3-dichloroaniline is sourced from PubChem (CID 107788121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).