N-[(4-bromo-2-chlorophenyl)methyl]-2-(oxolan-2-yl)ethanamine

C13H17BrClNO — CID 115652022

IUPACN-[(4-bromo-2-chlorophenyl)methyl]-2-(oxolan-2-yl)ethanamine
SMILESClc1cc(Br)ccc1CNCCC1CCCO1
InChIInChI=1S/C13H17BrClNO/c14-11-4-3-10(13(15)8-11)9-16-6-5-12-2-1-7-17-12/h3-4,8,12,16H,1-2,5-7,9H2
InChIKeyQKJOYBGUYLXRFM-UHFFFAOYSA-N
MW318.64 g/mol
LogP3.76
Rot. Bonds5

About N-[(4-bromo-2-chlorophenyl)methyl]-2-(oxolan-2-yl)ethanamine

N-[(4-bromo-2-chlorophenyl)methyl]-2-(oxolan-2-yl)ethanamine (PubChem CID 115652022) has the molecular formula C13H17BrClNO and a molecular weight of 318.64 g/mol. Its IUPAC name is N-[(4-bromo-2-chlorophenyl)methyl]-2-(oxolan-2-yl)ethanamine.

Molecular Properties

Compound NameN-[(4-bromo-2-chlorophenyl)methyl]-2-(oxolan-2-yl)ethanamine
PubChem CID115652022
Molecular FormulaC13H17BrClNO
Molecular Weight318.64 g/mol
Exact Mass317.02
IUPAC NameN-[(4-bromo-2-chlorophenyl)methyl]-2-(oxolan-2-yl)ethanamine
SMILESClc1cc(Br)ccc1CNCCC1CCCO1
InChIInChI=1S/C13H17BrClNO/c14-11-4-3-10(13(15)8-11)9-16-6-5-12-2-1-7-17-12/h3-4,8,12,16H,1-2,5-7,9H2
InChIKeyQKJOYBGUYLXRFM-UHFFFAOYSA-N
XLogP3.76
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.64
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-bromo-2-chlorophenyl)methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine
CID 115651725
N-[(2-chloro-4-fluorophenyl)methyl]-2-(oxan-2-yl)ethanamine
CID 113362834
N-[(2-bromo-4-fluorophenyl)methyl]-2-(oxolan-2-yl)ethanamine
CID 60766476
2-chloro-6-[[2-(oxolan-2-yl)ethylamino]methyl]phenol
CID 112554056
1-(4-bromo-2-chlorophenyl)-4-(oxolan-2-yl)-N-propylbutan-2-amine
CID 105037671
2-(oxolan-2-yl)-N-[(2,3,6-trichlorophenyl)methyl]ethanamine
CID 113222754
N-[(4-fluoro-2-methylphenyl)methyl]-2-(oxolan-2-yl)ethanamine
CID 62134783
N-[(2,5-difluorophenyl)methyl]-2-(oxolan-2-yl)ethanamine
CID 54893285
N-[(5-fluoro-2-methylphenyl)methyl]-2-(oxolan-2-yl)ethanamine
CID 115967929
N-[(2,5-dibromophenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 114369310
N-[(2,4-dichlorophenyl)methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine
CID 43081326
N-[(5-chloro-2-nitrophenyl)methyl]-2-(oxolan-2-yl)ethanamine
CID 78998746

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-chlorophenyl)methyl]-2-(oxolan-2-yl)ethanamine?
The IUPAC name of N-[(4-bromo-2-chlorophenyl)methyl]-2-(oxolan-2-yl)ethanamine (CID 115652022) is N-[(4-bromo-2-chlorophenyl)methyl]-2-(oxolan-2-yl)ethanamine.
What is the SMILES notation for N-[(4-bromo-2-chlorophenyl)methyl]-2-(oxolan-2-yl)ethanamine?
The canonical SMILES for N-[(4-bromo-2-chlorophenyl)methyl]-2-(oxolan-2-yl)ethanamine is Clc1cc(Br)ccc1CNCCC1CCCO1.
What is the InChIKey of N-[(4-bromo-2-chlorophenyl)methyl]-2-(oxolan-2-yl)ethanamine?
The InChIKey is QKJOYBGUYLXRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClNO/c14-11-4-3-10(13(15)8-11)9-16-6-5-12-2-1-7-17-12/h3-4,8,12,16H,1-2,5-7,9H2.
What are the key properties of N-[(4-bromo-2-chlorophenyl)methyl]-2-(oxolan-2-yl)ethanamine?
N-[(4-bromo-2-chlorophenyl)methyl]-2-(oxolan-2-yl)ethanamine has a molecular weight of 318.64 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-chlorophenyl)methyl]-2-(oxolan-2-yl)ethanamine is sourced from PubChem (CID 115652022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).