N-(1-bromo-3-chloro-2-methylpropyl)-2-chloroaniline

C10H12BrCl2N — CID 70502899

IUPACN-(1-bromo-3-chloro-2-methylpropyl)-2-chloroaniline
SMILESCC(CCl)C(Br)Nc1ccccc1Cl
InChIInChI=1S/C10H12BrCl2N/c1-7(6-12)10(11)14-9-5-3-2-4-8(9)13/h2-5,7,10,14H,6H2,1H3
InChIKeyCXBXCFMQFMNOCH-UHFFFAOYSA-N
MW297.02 g/mol
LogP4.35
Rot. Bonds4

About N-(1-bromo-3-chloro-2-methylpropyl)-2-chloroaniline

N-(1-bromo-3-chloro-2-methylpropyl)-2-chloroaniline (PubChem CID 70502899) has the molecular formula C10H12BrCl2N and a molecular weight of 297.02 g/mol. Its IUPAC name is N-(1-bromo-3-chloro-2-methylpropyl)-2-chloroaniline.

Molecular Properties

Compound NameN-(1-bromo-3-chloro-2-methylpropyl)-2-chloroaniline
PubChem CID70502899
Molecular FormulaC10H12BrCl2N
Molecular Weight297.02 g/mol
Exact Mass294.95
IUPAC NameN-(1-bromo-3-chloro-2-methylpropyl)-2-chloroaniline
SMILESCC(CCl)C(Br)Nc1ccccc1Cl
InChIInChI=1S/C10H12BrCl2N/c1-7(6-12)10(11)14-9-5-3-2-4-8(9)13/h2-5,7,10,14H,6H2,1H3
InChIKeyCXBXCFMQFMNOCH-UHFFFAOYSA-N
XLogP4.35
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.02
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2-N-(2-chlorophenyl)-3-methylpentane-1,2-diamine
CID 65379401
2-chloro-N-(1-methoxypropan-2-yl)aniline
CID 62535626
N-[1-(3-bromophenyl)ethyl]-2-chloroaniline
CID 43104592
2-chloro-N-heptan-4-ylaniline
CID 29274819
2-chloro-N-[1-(2,6-difluorophenyl)ethyl]aniline
CID 43111468
2-chloro-N-[1-(5-methylfuran-2-yl)ethyl]aniline
CID 43194719
2-chloro-N-(5-methylheptan-3-yl)aniline
CID 43095365
2-N-(2-chlorophenyl)-4-methoxy-3-methylbutane-1,2-diamine
CID 116501809
N-(2-chlorophenyl)-1-(4-propan-2-ylphenyl)ethane-1,2-diamine
CID 65377098
2-N-(2-chlorophenyl)butane-1,2-diamine
CID 65377716
2-chloro-N-hexan-3-ylaniline
CID 91251146
2-chloro-N-(1-phenylpropyl)aniline
CID 43105652

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-3-chloro-2-methylpropyl)-2-chloroaniline?
The IUPAC name of N-(1-bromo-3-chloro-2-methylpropyl)-2-chloroaniline (CID 70502899) is N-(1-bromo-3-chloro-2-methylpropyl)-2-chloroaniline.
What is the SMILES notation for N-(1-bromo-3-chloro-2-methylpropyl)-2-chloroaniline?
The canonical SMILES for N-(1-bromo-3-chloro-2-methylpropyl)-2-chloroaniline is CC(CCl)C(Br)Nc1ccccc1Cl.
What is the InChIKey of N-(1-bromo-3-chloro-2-methylpropyl)-2-chloroaniline?
The InChIKey is CXBXCFMQFMNOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrCl2N/c1-7(6-12)10(11)14-9-5-3-2-4-8(9)13/h2-5,7,10,14H,6H2,1H3.
What are the key properties of N-(1-bromo-3-chloro-2-methylpropyl)-2-chloroaniline?
N-(1-bromo-3-chloro-2-methylpropyl)-2-chloroaniline has a molecular weight of 297.02 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-3-chloro-2-methylpropyl)-2-chloroaniline is sourced from PubChem (CID 70502899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).