(1R)-N-[(4-bromo-2-chlorophenyl)methyl]-1-(furan-2-yl)ethanamine

C13H13BrClNO — CID 104862327

IUPAC(1R)-N-[(4-bromo-2-chlorophenyl)methyl]-1-(furan-2-yl)ethanamine
SMILESC[C@@H](NCc1ccc(Br)cc1Cl)c1ccco1
InChIInChI=1S/C13H13BrClNO/c1-9(13-3-2-6-17-13)16-8-10-4-5-11(14)7-12(10)15/h2-7,9,16H,8H2,1H3/t9-/m1/s1
InChIKeyVGKDOKITBVELEE-SECBINFHSA-N
MW314.61 g/mol
LogP4.55
Rot. Bonds4

About (1R)-N-[(4-bromo-2-chlorophenyl)methyl]-1-(furan-2-yl)ethanamine

(1R)-N-[(4-bromo-2-chlorophenyl)methyl]-1-(furan-2-yl)ethanamine (PubChem CID 104862327) has the molecular formula C13H13BrClNO and a molecular weight of 314.61 g/mol. Its IUPAC name is (1R)-N-[(4-bromo-2-chlorophenyl)methyl]-1-(furan-2-yl)ethanamine.

Molecular Properties

Compound Name(1R)-N-[(4-bromo-2-chlorophenyl)methyl]-1-(furan-2-yl)ethanamine
PubChem CID104862327
Molecular FormulaC13H13BrClNO
Molecular Weight314.61 g/mol
Exact Mass312.99
IUPAC Name(1R)-N-[(4-bromo-2-chlorophenyl)methyl]-1-(furan-2-yl)ethanamine
SMILESC[C@@H](NCc1ccc(Br)cc1Cl)c1ccco1
InChIInChI=1S/C13H13BrClNO/c1-9(13-3-2-6-17-13)16-8-10-4-5-11(14)7-12(10)15/h2-7,9,16H,8H2,1H3/t9-/m1/s1
InChIKeyVGKDOKITBVELEE-SECBINFHSA-N
XLogP4.55
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.61
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-bromo-2-chlorophenyl)methyl]-1-(furan-2-yl)ethanamine
CID 113242867
(1S)-N-[(2,4-dichlorophenyl)methyl]-1-(furan-2-yl)ethanamine
CID 81403890
(1R)-N-[(4-bromo-2-fluorophenyl)methyl]-1-(furan-2-yl)ethanamine
CID 81403419
(1R)-N-[(2-bromo-5-chlorophenyl)methyl]-1-(furan-2-yl)ethanamine
CID 81403407
N-[(4-bromo-2-chlorophenyl)methyl]-1-thiophen-2-ylethanamine
CID 115651396
(1S)-N-[(4-bromo-2-chlorophenyl)methyl]-1-(3-chlorophenyl)ethanamine
CID 104862306
(1R)-N-[(4-bromo-3-chlorophenyl)methyl]-1-(furan-2-yl)ethanamine
CID 114076601
(2S)-N-[(4-bromo-2-chlorophenyl)methyl]-3-methylbutan-2-amine
CID 97357838
N-[(4-bromo-2-chlorophenyl)methyl]-1-(3-fluorophenyl)ethanamine
CID 115598223
N-[(3,4-dibromophenyl)methyl]-1-(furan-2-yl)ethanamine
CID 115692983
(1S)-N-[(3,4-dichlorophenyl)methyl]-1-(furan-2-yl)ethanamine
CID 81403339
methyl 3-bromo-4-[[[(1R)-1-(furan-2-yl)ethyl]amino]methyl]benzoate
CID 102766785

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[(4-bromo-2-chlorophenyl)methyl]-1-(furan-2-yl)ethanamine?
The IUPAC name of (1R)-N-[(4-bromo-2-chlorophenyl)methyl]-1-(furan-2-yl)ethanamine (CID 104862327) is (1R)-N-[(4-bromo-2-chlorophenyl)methyl]-1-(furan-2-yl)ethanamine.
What is the SMILES notation for (1R)-N-[(4-bromo-2-chlorophenyl)methyl]-1-(furan-2-yl)ethanamine?
The canonical SMILES for (1R)-N-[(4-bromo-2-chlorophenyl)methyl]-1-(furan-2-yl)ethanamine is C[C@@H](NCc1ccc(Br)cc1Cl)c1ccco1.
What is the InChIKey of (1R)-N-[(4-bromo-2-chlorophenyl)methyl]-1-(furan-2-yl)ethanamine?
The InChIKey is VGKDOKITBVELEE-SECBINFHSA-N. The full InChI is InChI=1S/C13H13BrClNO/c1-9(13-3-2-6-17-13)16-8-10-4-5-11(14)7-12(10)15/h2-7,9,16H,8H2,1H3/t9-/m1/s1.
What are the key properties of (1R)-N-[(4-bromo-2-chlorophenyl)methyl]-1-(furan-2-yl)ethanamine?
(1R)-N-[(4-bromo-2-chlorophenyl)methyl]-1-(furan-2-yl)ethanamine has a molecular weight of 314.61 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[(4-bromo-2-chlorophenyl)methyl]-1-(furan-2-yl)ethanamine is sourced from PubChem (CID 104862327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).