N-bromo-N-chloro-1-phenylpropan-2-amine

C9H11BrClN — CID 143939583

IUPACN-bromo-N-chloro-1-phenylpropan-2-amine
SMILESCC(Cc1ccccc1)N(Cl)Br
InChIInChI=1S/C9H11BrClN/c1-8(12(10)11)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3
InChIKeyVNZFIOOICPQOKD-UHFFFAOYSA-N
MW248.55 g/mol
LogP3.38
Rot. Bonds3

About N-bromo-N-chloro-1-phenylpropan-2-amine

N-bromo-N-chloro-1-phenylpropan-2-amine (PubChem CID 143939583) has the molecular formula C9H11BrClN and a molecular weight of 248.55 g/mol. Its IUPAC name is N-bromo-N-chloro-1-phenylpropan-2-amine.

Molecular Properties

Compound NameN-bromo-N-chloro-1-phenylpropan-2-amine
PubChem CID143939583
Molecular FormulaC9H11BrClN
Molecular Weight248.55 g/mol
Exact Mass246.98
IUPAC NameN-bromo-N-chloro-1-phenylpropan-2-amine
SMILESCC(Cc1ccccc1)N(Cl)Br
InChIInChI=1S/C9H11BrClN/c1-8(12(10)11)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3
InChIKeyVNZFIOOICPQOKD-UHFFFAOYSA-N
XLogP3.38
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.55
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-bromo-N-chloro-1-phenylpropan-2-amine
CID 90999480
(2R)-N-bromo-N-methyl-1-phenylpropan-2-amine
CID 87517815
N-benzyl-N-methyl-1-phenylpropan-2-amine
CID 2341
N,N-diethyl-1-phenylpropan-2-amine
CID 521361
N-methyl-N-[(2S)-1-phenylpropan-2-yl]carbamoyl chloride
CID 167430953
N,N-dimethyl-1-phenylpropan-2-amine;iodomethane
CID 23619188
N-(3-chloropropyl)-N-methyl-1-phenylpropan-2-amine
CID 110174057
(2R)-N-[(E)-3-chloroprop-2-enyl]-N-methyl-1-phenylpropan-2-amine
CID 76961163
(2S)-N-[(E)-3-chloroprop-2-enyl]-N-methyl-1-phenylpropan-2-amine;(2R)-N-[(E)-3-chloroprop-2-enyl]-N-methyl-1-phenylpropan-2-amine
CID 76969725
N-benzyl-1-phenyl-N-(trideuteriomethyl)propan-2-amine;hydrochloride
CID 71313724
(2R)-N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine
CID 87223086
1-benzyl-1-(1-phenylpropan-2-yl)hydrazine
CID 174361933

Frequently Asked Questions

What is the IUPAC name of N-bromo-N-chloro-1-phenylpropan-2-amine?
The IUPAC name of N-bromo-N-chloro-1-phenylpropan-2-amine (CID 143939583) is N-bromo-N-chloro-1-phenylpropan-2-amine.
What is the SMILES notation for N-bromo-N-chloro-1-phenylpropan-2-amine?
The canonical SMILES for N-bromo-N-chloro-1-phenylpropan-2-amine is CC(Cc1ccccc1)N(Cl)Br.
What is the InChIKey of N-bromo-N-chloro-1-phenylpropan-2-amine?
The InChIKey is VNZFIOOICPQOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrClN/c1-8(12(10)11)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3.
What are the key properties of N-bromo-N-chloro-1-phenylpropan-2-amine?
N-bromo-N-chloro-1-phenylpropan-2-amine has a molecular weight of 248.55 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-bromo-N-chloro-1-phenylpropan-2-amine is sourced from PubChem (CID 143939583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).