N-[(3-chloro-5-methoxy-4-pentan-2-yloxyphenyl)methyl]-2-methoxyethanamine

C16H26ClNO3 — CID 107890952

IUPACN-[(3-chloro-5-methoxy-4-pentan-2-yloxyphenyl)methyl]-2-methoxyethanamine
SMILESCCCC(C)Oc1c(Cl)cc(CNCCOC)cc1OC
InChIInChI=1S/C16H26ClNO3/c1-5-6-12(2)21-16-14(17)9-13(10-15(16)20-4)11-18-7-8-19-3/h9-10,12,18H,5-8,11H2,1-4H3
InChIKeyYOMNHFOFNVHWLN-UHFFFAOYSA-N
MW315.84 g/mol
LogP3.65
Rot. Bonds10

About N-[(3-chloro-5-methoxy-4-pentan-2-yloxyphenyl)methyl]-2-methoxyethanamine

N-[(3-chloro-5-methoxy-4-pentan-2-yloxyphenyl)methyl]-2-methoxyethanamine (PubChem CID 107890952) has the molecular formula C16H26ClNO3 and a molecular weight of 315.84 g/mol. Its IUPAC name is N-[(3-chloro-5-methoxy-4-pentan-2-yloxyphenyl)methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[(3-chloro-5-methoxy-4-pentan-2-yloxyphenyl)methyl]-2-methoxyethanamine
PubChem CID107890952
Molecular FormulaC16H26ClNO3
Molecular Weight315.84 g/mol
Exact Mass315.16
IUPAC NameN-[(3-chloro-5-methoxy-4-pentan-2-yloxyphenyl)methyl]-2-methoxyethanamine
SMILESCCCC(C)Oc1c(Cl)cc(CNCCOC)cc1OC
InChIInChI=1S/C16H26ClNO3/c1-5-6-12(2)21-16-14(17)9-13(10-15(16)20-4)11-18-7-8-19-3/h9-10,12,18H,5-8,11H2,1-4H3
InChIKeyYOMNHFOFNVHWLN-UHFFFAOYSA-N
XLogP3.65
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.84
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]propan-1-amine
CID 43213831
(3-chloro-5-methoxy-4-pentan-2-yloxyphenyl)methanol
CID 114013408
N-[[3-chloro-5-methoxy-4-(2-methoxyethoxy)phenyl]methyl]-2-methoxyethanamine
CID 63062852
N-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]-3-methylbutan-1-amine
CID 29226358
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-methylbutan-1-amine
CID 17210561
N-[(3-chloro-2-pentan-2-yloxyphenyl)methyl]-2-methoxyethanamine
CID 107891116
1-(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)-N-methylmethanamine
CID 43276505
N-[[3-bromo-5-methoxy-4-(3-methylbutoxy)phenyl]methyl]-2-methoxyethanamine
CID 63057850
N-[[3-chloro-4-(2,3-dichloroprop-2-enoxy)-5-methoxyphenyl]methyl]-2-methoxyethanamine
CID 79166838
N-[(3-chloro-4-hexoxy-5-methoxyphenyl)methyl]propan-1-amine
CID 43276563
N-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methyl]-2-methylpropan-2-amine
CID 63061825
N-[(4-methoxy-3-pentan-2-yloxyphenyl)methyl]propan-1-amine
CID 107890766

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-5-methoxy-4-pentan-2-yloxyphenyl)methyl]-2-methoxyethanamine?
The IUPAC name of N-[(3-chloro-5-methoxy-4-pentan-2-yloxyphenyl)methyl]-2-methoxyethanamine (CID 107890952) is N-[(3-chloro-5-methoxy-4-pentan-2-yloxyphenyl)methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[(3-chloro-5-methoxy-4-pentan-2-yloxyphenyl)methyl]-2-methoxyethanamine?
The canonical SMILES for N-[(3-chloro-5-methoxy-4-pentan-2-yloxyphenyl)methyl]-2-methoxyethanamine is CCCC(C)Oc1c(Cl)cc(CNCCOC)cc1OC.
What is the InChIKey of N-[(3-chloro-5-methoxy-4-pentan-2-yloxyphenyl)methyl]-2-methoxyethanamine?
The InChIKey is YOMNHFOFNVHWLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClNO3/c1-5-6-12(2)21-16-14(17)9-13(10-15(16)20-4)11-18-7-8-19-3/h9-10,12,18H,5-8,11H2,1-4H3.
What are the key properties of N-[(3-chloro-5-methoxy-4-pentan-2-yloxyphenyl)methyl]-2-methoxyethanamine?
N-[(3-chloro-5-methoxy-4-pentan-2-yloxyphenyl)methyl]-2-methoxyethanamine has a molecular weight of 315.84 g/mol, XLogP of 3.65, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-5-methoxy-4-pentan-2-yloxyphenyl)methyl]-2-methoxyethanamine is sourced from PubChem (CID 107890952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).