(1R)-1-cycloheptyl-N-[(3,5-dibromo-2-methoxyphenyl)methyl]ethanamine

C17H25Br2NO — CID 81389601

IUPAC(1R)-1-cycloheptyl-N-[(3,5-dibromo-2-methoxyphenyl)methyl]ethanamine
SMILESCOc1c(Br)cc(Br)cc1CN[C@H](C)C1CCCCCC1
InChIInChI=1S/C17H25Br2NO/c1-12(13-7-5-3-4-6-8-13)20-11-14-9-15(18)10-16(19)17(14)21-2/h9-10,12-13,20H,3-8,11H2,1-2H3/t12-/m1/s1
InChIKeyWVSTXFSAZCAOGU-GFCCVEGCSA-N
MW419.20 g/mol
LogP5.67
Rot. Bonds5

About (1R)-1-cycloheptyl-N-[(3,5-dibromo-2-methoxyphenyl)methyl]ethanamine

(1R)-1-cycloheptyl-N-[(3,5-dibromo-2-methoxyphenyl)methyl]ethanamine (PubChem CID 81389601) has the molecular formula C17H25Br2NO and a molecular weight of 419.20 g/mol. Its IUPAC name is (1R)-1-cycloheptyl-N-[(3,5-dibromo-2-methoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound Name(1R)-1-cycloheptyl-N-[(3,5-dibromo-2-methoxyphenyl)methyl]ethanamine
PubChem CID81389601
Molecular FormulaC17H25Br2NO
Molecular Weight419.20 g/mol
Exact Mass417.03
IUPAC Name(1R)-1-cycloheptyl-N-[(3,5-dibromo-2-methoxyphenyl)methyl]ethanamine
SMILESCOc1c(Br)cc(Br)cc1CN[C@H](C)C1CCCCCC1
InChIInChI=1S/C17H25Br2NO/c1-12(13-7-5-3-4-6-8-13)20-11-14-9-15(18)10-16(19)17(14)21-2/h9-10,12-13,20H,3-8,11H2,1-2H3/t12-/m1/s1
InChIKeyWVSTXFSAZCAOGU-GFCCVEGCSA-N
XLogP5.67
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.20
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-1-cyclopentyl-N-[(3,5-dibromo-2-methoxyphenyl)methyl]ethanamine
CID 81386867
N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-(oxan-4-yl)ethanamine
CID 103769043
(1S)-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-cyclohexylethanamine
CID 81390961
N-[(3,5-dibromo-2-methoxyphenyl)methyl]cyclopropanamine
CID 4719896
(1S)-1-cycloheptyl-N-[(2,3-dimethoxyphenyl)methyl]ethanamine
CID 81391569
N-[(2-bromophenyl)methyl]-1-cyclohexylethanamine
CID 63453704
4-[(3,5-dibromo-2-methoxyphenyl)methylamino]pentan-2-ol
CID 113376063
3-[(3,5-dibromo-2-methoxyphenyl)methylamino]-2-methylbutan-1-ol
CID 115644565
(1S)-N-[(3-bromo-4-methoxyphenyl)methyl]-1-cycloheptylethanamine
CID 81391440
(1S)-N-[(4-bromo-2-chlorophenyl)methyl]-1-cyclohexylethanamine
CID 104862320
N-[(3,5-dibromo-2-methoxyphenyl)methyl]pent-4-yn-2-amine
CID 113244948
(1R)-N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-1-cyclohexylethanamine
CID 81388553

Frequently Asked Questions

What is the IUPAC name of (1R)-1-cycloheptyl-N-[(3,5-dibromo-2-methoxyphenyl)methyl]ethanamine?
The IUPAC name of (1R)-1-cycloheptyl-N-[(3,5-dibromo-2-methoxyphenyl)methyl]ethanamine (CID 81389601) is (1R)-1-cycloheptyl-N-[(3,5-dibromo-2-methoxyphenyl)methyl]ethanamine.
What is the SMILES notation for (1R)-1-cycloheptyl-N-[(3,5-dibromo-2-methoxyphenyl)methyl]ethanamine?
The canonical SMILES for (1R)-1-cycloheptyl-N-[(3,5-dibromo-2-methoxyphenyl)methyl]ethanamine is COc1c(Br)cc(Br)cc1CN[C@H](C)C1CCCCCC1.
What is the InChIKey of (1R)-1-cycloheptyl-N-[(3,5-dibromo-2-methoxyphenyl)methyl]ethanamine?
The InChIKey is WVSTXFSAZCAOGU-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H25Br2NO/c1-12(13-7-5-3-4-6-8-13)20-11-14-9-15(18)10-16(19)17(14)21-2/h9-10,12-13,20H,3-8,11H2,1-2H3/t12-/m1/s1.
What are the key properties of (1R)-1-cycloheptyl-N-[(3,5-dibromo-2-methoxyphenyl)methyl]ethanamine?
(1R)-1-cycloheptyl-N-[(3,5-dibromo-2-methoxyphenyl)methyl]ethanamine has a molecular weight of 419.20 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-cycloheptyl-N-[(3,5-dibromo-2-methoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 81389601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).