N-[(3,5-dibromo-2-propoxyphenyl)methyl]cyclooctanamine

C18H27Br2NO — CID 29225030

IUPACN-[(3,5-dibromo-2-propoxyphenyl)methyl]cyclooctanamine
SMILESCCCOc1c(Br)cc(Br)cc1CNC1CCCCCCC1
InChIInChI=1S/C18H27Br2NO/c1-2-10-22-18-14(11-15(19)12-17(18)20)13-21-16-8-6-4-3-5-7-9-16/h11-12,16,21H,2-10,13H2,1H3
InChIKeyYSOSFNORPQZMLW-UHFFFAOYSA-N
MW433.23 g/mol
LogP6.20
Rot. Bonds6

About N-[(3,5-dibromo-2-propoxyphenyl)methyl]cyclooctanamine

N-[(3,5-dibromo-2-propoxyphenyl)methyl]cyclooctanamine (PubChem CID 29225030) has the molecular formula C18H27Br2NO and a molecular weight of 433.23 g/mol. Its IUPAC name is N-[(3,5-dibromo-2-propoxyphenyl)methyl]cyclooctanamine.

Molecular Properties

Compound NameN-[(3,5-dibromo-2-propoxyphenyl)methyl]cyclooctanamine
PubChem CID29225030
Molecular FormulaC18H27Br2NO
Molecular Weight433.23 g/mol
Exact Mass431.05
IUPAC NameN-[(3,5-dibromo-2-propoxyphenyl)methyl]cyclooctanamine
SMILESCCCOc1c(Br)cc(Br)cc1CNC1CCCCCCC1
InChIInChI=1S/C18H27Br2NO/c1-2-10-22-18-14(11-15(19)12-17(18)20)13-21-16-8-6-4-3-5-7-9-16/h11-12,16,21H,2-10,13H2,1H3
InChIKeyYSOSFNORPQZMLW-UHFFFAOYSA-N
XLogP6.20
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.23
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3,5-dibromo-2-propoxyphenyl)methyl]cyclopropanamine
CID 29225012
N-[(5-bromo-3-methyl-2-propoxyphenyl)methyl]cyclopropanamine
CID 112620448
4-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]cyclohexane-1,4-diamine
CID 62320717
N-[(3,5-dibromo-2-methoxyphenyl)methyl]cyclopropanamine
CID 4719896
N-[(2-bromo-5-methoxy-4-propoxyphenyl)methyl]cyclohexanamine
CID 66535507
N-[(5-bromo-2,3-dimethoxyphenyl)methyl]cyclopentanamine
CID 29227748
N-[(2-bromo-5-ethoxy-4-propoxyphenyl)methyl]cyclopentanamine
CID 66525622
1-cyclohexyl-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]methanamine
CID 43220452
N-[(3,5-dibromo-2-propoxyphenyl)methyl]-3-ethoxypropan-1-amine
CID 29224940
4-methyl-N-[2-(2,4,6-tribromophenoxy)ethyl]cyclohexan-1-amine
CID 63507013
N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 43222615
N-[(3-bromo-4-propoxyphenyl)methyl]cyclooctanamine
CID 29222775

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromo-2-propoxyphenyl)methyl]cyclooctanamine?
The IUPAC name of N-[(3,5-dibromo-2-propoxyphenyl)methyl]cyclooctanamine (CID 29225030) is N-[(3,5-dibromo-2-propoxyphenyl)methyl]cyclooctanamine.
What is the SMILES notation for N-[(3,5-dibromo-2-propoxyphenyl)methyl]cyclooctanamine?
The canonical SMILES for N-[(3,5-dibromo-2-propoxyphenyl)methyl]cyclooctanamine is CCCOc1c(Br)cc(Br)cc1CNC1CCCCCCC1.
What is the InChIKey of N-[(3,5-dibromo-2-propoxyphenyl)methyl]cyclooctanamine?
The InChIKey is YSOSFNORPQZMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27Br2NO/c1-2-10-22-18-14(11-15(19)12-17(18)20)13-21-16-8-6-4-3-5-7-9-16/h11-12,16,21H,2-10,13H2,1H3.
What are the key properties of N-[(3,5-dibromo-2-propoxyphenyl)methyl]cyclooctanamine?
N-[(3,5-dibromo-2-propoxyphenyl)methyl]cyclooctanamine has a molecular weight of 433.23 g/mol, XLogP of 6.20, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dibromo-2-propoxyphenyl)methyl]cyclooctanamine is sourced from PubChem (CID 29225030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).