N-[2-(2,5-dibromo-4-methoxyphenoxy)ethyl]-3-methylcyclohexan-1-amine

C16H23Br2NO2 — CID 79407747

IUPACN-[2-(2,5-dibromo-4-methoxyphenoxy)ethyl]-3-methylcyclohexan-1-amine
SMILESCOc1cc(Br)c(OCCNC2CCCC(C)C2)cc1Br
InChIInChI=1S/C16H23Br2NO2/c1-11-4-3-5-12(8-11)19-6-7-21-16-10-13(17)15(20-2)9-14(16)18/h9-12,19H,3-8H2,1-2H3
InChIKeyKMBBZLCMGSPWFD-UHFFFAOYSA-N
MW421.17 g/mol
LogP4.77
Rot. Bonds6

About N-[2-(2,5-dibromo-4-methoxyphenoxy)ethyl]-3-methylcyclohexan-1-amine

N-[2-(2,5-dibromo-4-methoxyphenoxy)ethyl]-3-methylcyclohexan-1-amine (PubChem CID 79407747) has the molecular formula C16H23Br2NO2 and a molecular weight of 421.17 g/mol. Its IUPAC name is N-[2-(2,5-dibromo-4-methoxyphenoxy)ethyl]-3-methylcyclohexan-1-amine.

Molecular Properties

Compound NameN-[2-(2,5-dibromo-4-methoxyphenoxy)ethyl]-3-methylcyclohexan-1-amine
PubChem CID79407747
Molecular FormulaC16H23Br2NO2
Molecular Weight421.17 g/mol
Exact Mass419.01
IUPAC NameN-[2-(2,5-dibromo-4-methoxyphenoxy)ethyl]-3-methylcyclohexan-1-amine
SMILESCOc1cc(Br)c(OCCNC2CCCC(C)C2)cc1Br
InChIInChI=1S/C16H23Br2NO2/c1-11-4-3-5-12(8-11)19-6-7-21-16-10-13(17)15(20-2)9-14(16)18/h9-12,19H,3-8H2,1-2H3
InChIKeyKMBBZLCMGSPWFD-UHFFFAOYSA-N
XLogP4.77
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.17
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-N-[2-(2-propoxyphenoxy)ethyl]cyclohexan-1-amine
CID 62571085
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methylcyclohexan-1-amine
CID 2846430
3-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]cyclohexan-1-amine
CID 63505530
3-methyl-N-[2-(2,3,5,6-tetrafluorophenoxy)ethyl]cyclohexan-1-amine
CID 103290276
N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-methylcyclohexan-1-amine
CID 113426900
N-[2-(2,6-dichlorophenoxy)ethyl]-3-methylcyclohexan-1-amine
CID 63517342
trans-(1R,3R)-N-(2-ethoxyethyl)-3-methylcyclohexan-1-amine
CID 93051534
3,4,5-trimethoxy-N-[2-[(3-methylcyclohexyl)amino]ethyl]benzamide
CID 3403393
N-[(4-butoxy-3-methoxyphenyl)methyl]-3-methylcyclohexan-1-amine
CID 54848890
N-[(2,5-dimethoxyphenyl)methyl]-3-methylcyclohexan-1-amine
CID 43244054
1,4-dibromo-2-(2-chloroethoxy)-5-methoxybenzene
CID 11233233
trans-(1R,3R)-N-[2-(4-methoxyphenyl)ethyl]-3-methylcyclohexan-1-amine
CID 784361

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,5-dibromo-4-methoxyphenoxy)ethyl]-3-methylcyclohexan-1-amine?
The IUPAC name of N-[2-(2,5-dibromo-4-methoxyphenoxy)ethyl]-3-methylcyclohexan-1-amine (CID 79407747) is N-[2-(2,5-dibromo-4-methoxyphenoxy)ethyl]-3-methylcyclohexan-1-amine.
What is the SMILES notation for N-[2-(2,5-dibromo-4-methoxyphenoxy)ethyl]-3-methylcyclohexan-1-amine?
The canonical SMILES for N-[2-(2,5-dibromo-4-methoxyphenoxy)ethyl]-3-methylcyclohexan-1-amine is COc1cc(Br)c(OCCNC2CCCC(C)C2)cc1Br.
What is the InChIKey of N-[2-(2,5-dibromo-4-methoxyphenoxy)ethyl]-3-methylcyclohexan-1-amine?
The InChIKey is KMBBZLCMGSPWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23Br2NO2/c1-11-4-3-5-12(8-11)19-6-7-21-16-10-13(17)15(20-2)9-14(16)18/h9-12,19H,3-8H2,1-2H3.
What are the key properties of N-[2-(2,5-dibromo-4-methoxyphenoxy)ethyl]-3-methylcyclohexan-1-amine?
N-[2-(2,5-dibromo-4-methoxyphenoxy)ethyl]-3-methylcyclohexan-1-amine has a molecular weight of 421.17 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,5-dibromo-4-methoxyphenoxy)ethyl]-3-methylcyclohexan-1-amine is sourced from PubChem (CID 79407747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).