N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1-(oxan-3-yl)methanamine

C15H21Br2NO2 — CID 61021075

IUPACN-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1-(oxan-3-yl)methanamine
SMILESCCOc1c(Br)cc(Br)cc1CNCC1CCCOC1
InChIInChI=1S/C15H21Br2NO2/c1-2-20-15-12(6-13(16)7-14(15)17)9-18-8-11-4-3-5-19-10-11/h6-7,11,18H,2-5,8-10H2,1H3
InChIKeyGNTTXHGKZFMOCS-UHFFFAOYSA-N
MW407.15 g/mol
LogP4.13
Rot. Bonds6

About N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1-(oxan-3-yl)methanamine

N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1-(oxan-3-yl)methanamine (PubChem CID 61021075) has the molecular formula C15H21Br2NO2 and a molecular weight of 407.15 g/mol. Its IUPAC name is N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1-(oxan-3-yl)methanamine.

Molecular Properties

Compound NameN-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1-(oxan-3-yl)methanamine
PubChem CID61021075
Molecular FormulaC15H21Br2NO2
Molecular Weight407.15 g/mol
Exact Mass404.99
IUPAC NameN-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1-(oxan-3-yl)methanamine
SMILESCCOc1c(Br)cc(Br)cc1CNCC1CCCOC1
InChIInChI=1S/C15H21Br2NO2/c1-2-20-15-12(6-13(16)7-14(15)17)9-18-8-11-4-3-5-19-10-11/h6-7,11,18H,2-5,8-10H2,1H3
InChIKeyGNTTXHGKZFMOCS-UHFFFAOYSA-N
XLogP4.13
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.15
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-cyclohexyl-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]methanamine
CID 43220452
4-[[(3,5-dibromo-2-ethoxyphenyl)methylamino]methyl]cyclohexan-1-ol
CID 106127186
N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)methanamine
CID 107386598
1-(3,5-dibromo-2-ethoxyphenyl)-N-methylmethanamine
CID 4717481
(2S)-1-[(3,5-dibromo-2-ethoxyphenyl)methylamino]propan-2-ol
CID 51432536
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(oxan-3-yl)methanamine
CID 61020258
2-bromo-6-[(oxan-3-ylmethylamino)methyl]phenol
CID 61392158
N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2-methylsulfanylethanamine
CID 60658348
N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2,2-dimethylbutan-1-amine
CID 103460542
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]oxan-3-amine
CID 55188959
4-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]cyclohexane-1,4-diamine
CID 62320717
1-(3,5-dibromo-2-ethoxyphenyl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]methanamine
CID 103275664

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1-(oxan-3-yl)methanamine?
The IUPAC name of N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1-(oxan-3-yl)methanamine (CID 61021075) is N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1-(oxan-3-yl)methanamine.
What is the SMILES notation for N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1-(oxan-3-yl)methanamine?
The canonical SMILES for N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1-(oxan-3-yl)methanamine is CCOc1c(Br)cc(Br)cc1CNCC1CCCOC1.
What is the InChIKey of N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1-(oxan-3-yl)methanamine?
The InChIKey is GNTTXHGKZFMOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Br2NO2/c1-2-20-15-12(6-13(16)7-14(15)17)9-18-8-11-4-3-5-19-10-11/h6-7,11,18H,2-5,8-10H2,1H3.
What are the key properties of N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1-(oxan-3-yl)methanamine?
N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1-(oxan-3-yl)methanamine has a molecular weight of 407.15 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1-(oxan-3-yl)methanamine is sourced from PubChem (CID 61021075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).