N-methyl-N-[7-(4-phenylmethoxyphenoxy)heptyl]cyclohexanamine

C27H39NO2 — CID 54113612

IUPACN-methyl-N-[7-(4-phenylmethoxyphenoxy)heptyl]cyclohexanamine
SMILESCN(CCCCCCCOc1ccc(OCc2ccccc2)cc1)C1CCCCC1
InChIInChI=1S/C27H39NO2/c1-28(25-15-9-6-10-16-25)21-11-3-2-4-12-22-29-26-17-19-27(20-18-26)30-23-24-13-7-5-8-14-24/h5,7-8,13-14,17-20,25H,2-4,6,9-12,15-16,21-23H2,1H3
InChIKeyNIUKCPAMDUNDKS-UHFFFAOYSA-N
MW409.61 g/mol
LogP6.86
Rot. Bonds13

About N-methyl-N-[7-(4-phenylmethoxyphenoxy)heptyl]cyclohexanamine

N-methyl-N-[7-(4-phenylmethoxyphenoxy)heptyl]cyclohexanamine (PubChem CID 54113612) has the molecular formula C27H39NO2 and a molecular weight of 409.61 g/mol. Its IUPAC name is N-methyl-N-[7-(4-phenylmethoxyphenoxy)heptyl]cyclohexanamine.

Molecular Properties

Compound NameN-methyl-N-[7-(4-phenylmethoxyphenoxy)heptyl]cyclohexanamine
PubChem CID54113612
Molecular FormulaC27H39NO2
Molecular Weight409.61 g/mol
Exact Mass409.30
IUPAC NameN-methyl-N-[7-(4-phenylmethoxyphenoxy)heptyl]cyclohexanamine
SMILESCN(CCCCCCCOc1ccc(OCc2ccccc2)cc1)C1CCCCC1
InChIInChI=1S/C27H39NO2/c1-28(25-15-9-6-10-16-25)21-11-3-2-4-12-22-29-26-17-19-27(20-18-26)30-23-24-13-7-5-8-14-24/h5,7-8,13-14,17-20,25H,2-4,6,9-12,15-16,21-23H2,1H3
InChIKeyNIUKCPAMDUNDKS-UHFFFAOYSA-N
XLogP6.86
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.61
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-phenylmethoxy-4-[9-(4-phenylmethoxyphenoxy)nonoxy]benzene
CID 43835980
N-[3-(4-bromophenoxy)propyl]-N-methylcyclohexanamine
CID 5262176
4-[3-[cyclohexyl(methyl)amino]propoxy]benzoic acid
CID 22681784
1-(2-cyclopentyloxyethoxy)-4-phenylmethoxybenzene
CID 13187522
N-[2-(4-aminophenoxy)ethyl]-N-methylcyclooctanamine
CID 89350544
cyclopentyl-[3-(4-phenylmethoxyphenoxy)propyl]azanium
CID 2199113
N-[2-[4-(aminomethyl)phenoxy]ethyl]-N-methylcyclopentanamine
CID 43266852
8-(4-phenylmethoxyphenoxy)octylazanium
CID 142204754
1-(8-bromooctoxy)-4-phenylmethoxybenzene
CID 86051798
8-(4-phenylmethoxyphenoxy)octan-1-amine
CID 16720538
7-(4-phenylmethoxyphenoxy)heptanoic acid
CID 66930866
8-(4-phenylmethoxyphenoxy)octanoic acid
CID 67165389

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[7-(4-phenylmethoxyphenoxy)heptyl]cyclohexanamine?
The IUPAC name of N-methyl-N-[7-(4-phenylmethoxyphenoxy)heptyl]cyclohexanamine (CID 54113612) is N-methyl-N-[7-(4-phenylmethoxyphenoxy)heptyl]cyclohexanamine.
What is the SMILES notation for N-methyl-N-[7-(4-phenylmethoxyphenoxy)heptyl]cyclohexanamine?
The canonical SMILES for N-methyl-N-[7-(4-phenylmethoxyphenoxy)heptyl]cyclohexanamine is CN(CCCCCCCOc1ccc(OCc2ccccc2)cc1)C1CCCCC1.
What is the InChIKey of N-methyl-N-[7-(4-phenylmethoxyphenoxy)heptyl]cyclohexanamine?
The InChIKey is NIUKCPAMDUNDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39NO2/c1-28(25-15-9-6-10-16-25)21-11-3-2-4-12-22-29-26-17-19-27(20-18-26)30-23-24-13-7-5-8-14-24/h5,7-8,13-14,17-20,25H,2-4,6,9-12,15-16,21-23H2,1H3.
What are the key properties of N-methyl-N-[7-(4-phenylmethoxyphenoxy)heptyl]cyclohexanamine?
N-methyl-N-[7-(4-phenylmethoxyphenoxy)heptyl]cyclohexanamine has a molecular weight of 409.61 g/mol, XLogP of 6.86, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[7-(4-phenylmethoxyphenoxy)heptyl]cyclohexanamine is sourced from PubChem (CID 54113612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).