N-[[5-bromo-2-[(E)-3-chloro-2-methylprop-2-enoxy]-3-methylphenyl]methyl]-2-methoxyethanamine

C15H21BrClNO2 — CID 106437113

IUPACN-[[5-bromo-2-[(E)-3-chloro-2-methylprop-2-enoxy]-3-methylphenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cc(Br)cc(C)c1OC/C(C)=C/Cl
InChIInChI=1S/C15H21BrClNO2/c1-11(8-17)10-20-15-12(2)6-14(16)7-13(15)9-18-4-5-19-3/h6-8,18H,4-5,9-10H2,1-3H3/b11-8+
InChIKeyKOLPVSJKWQKJMF-DHZHZOJOSA-N
MW362.70 g/mol
LogP4.01
Rot. Bonds8

About N-[[5-bromo-2-[(E)-3-chloro-2-methylprop-2-enoxy]-3-methylphenyl]methyl]-2-methoxyethanamine

N-[[5-bromo-2-[(E)-3-chloro-2-methylprop-2-enoxy]-3-methylphenyl]methyl]-2-methoxyethanamine (PubChem CID 106437113) has the molecular formula C15H21BrClNO2 and a molecular weight of 362.70 g/mol. Its IUPAC name is N-[[5-bromo-2-[(E)-3-chloro-2-methylprop-2-enoxy]-3-methylphenyl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[5-bromo-2-[(E)-3-chloro-2-methylprop-2-enoxy]-3-methylphenyl]methyl]-2-methoxyethanamine
PubChem CID106437113
Molecular FormulaC15H21BrClNO2
Molecular Weight362.70 g/mol
Exact Mass361.04
IUPAC NameN-[[5-bromo-2-[(E)-3-chloro-2-methylprop-2-enoxy]-3-methylphenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cc(Br)cc(C)c1OC/C(C)=C/Cl
InChIInChI=1S/C15H21BrClNO2/c1-11(8-17)10-20-15-12(2)6-14(16)7-13(15)9-18-4-5-19-3/h6-8,18H,4-5,9-10H2,1-3H3/b11-8+
InChIKeyKOLPVSJKWQKJMF-DHZHZOJOSA-N
XLogP4.01
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.70
LogP ≤ 54.01
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

N-[[5-bromo-3-methyl-2-(2-methylidenebutoxy)phenyl]methyl]-2-methoxyethanamine
CID 115961747
N-[[5-bromo-2-(3-methoxypropoxy)-3-methylphenyl]methyl]-2-methoxyethanamine
CID 115961748
2-[4-bromo-2-[(2-methoxyethylamino)methyl]-6-methylphenoxy]-N-ethylacetamide
CID 115961792
N-[[5-chloro-2-[(E)-3-chloro-2-methylprop-2-enoxy]-3-methoxyphenyl]methyl]-2-methoxyethanamine
CID 106437144
N-[[5-bromo-2-(2,2-difluoroethoxy)-3-methylphenyl]methyl]-2-methoxyethanamine
CID 112620536
N-[[5-bromo-2-[(Z)-2,3-dichloroprop-2-enoxy]-3-methylphenyl]methyl]ethanamine
CID 112620249
N-[(5-bromo-3-methyl-2-pent-3-ynoxyphenyl)methyl]-2-methoxyethanamine
CID 104805545
N-[(5-bromo-3-methyl-2-pentan-3-yloxyphenyl)methyl]-2-methoxyethanamine
CID 115961744
N-[[5-bromo-3-methyl-2-(thiophen-2-ylmethoxy)phenyl]methyl]-2-methoxyethanamine
CID 115961780
2-[4-bromo-2-[(2-methoxyethylamino)methyl]-6-methylphenoxy]cyclopentan-1-ol
CID 115961778
2-[4-bromo-2-[(2-methoxyethylamino)methyl]-6-methylphenoxy]butanoic acid
CID 115961768
N-[[4-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]methyl]-2-methoxyethanamine
CID 106436928

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-[(E)-3-chloro-2-methylprop-2-enoxy]-3-methylphenyl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[5-bromo-2-[(E)-3-chloro-2-methylprop-2-enoxy]-3-methylphenyl]methyl]-2-methoxyethanamine (CID 106437113) is N-[[5-bromo-2-[(E)-3-chloro-2-methylprop-2-enoxy]-3-methylphenyl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[5-bromo-2-[(E)-3-chloro-2-methylprop-2-enoxy]-3-methylphenyl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[5-bromo-2-[(E)-3-chloro-2-methylprop-2-enoxy]-3-methylphenyl]methyl]-2-methoxyethanamine is COCCNCc1cc(Br)cc(C)c1OC/C(C)=C/Cl.
What is the InChIKey of N-[[5-bromo-2-[(E)-3-chloro-2-methylprop-2-enoxy]-3-methylphenyl]methyl]-2-methoxyethanamine?
The InChIKey is KOLPVSJKWQKJMF-DHZHZOJOSA-N. The full InChI is InChI=1S/C15H21BrClNO2/c1-11(8-17)10-20-15-12(2)6-14(16)7-13(15)9-18-4-5-19-3/h6-8,18H,4-5,9-10H2,1-3H3/b11-8+.
What are the key properties of N-[[5-bromo-2-[(E)-3-chloro-2-methylprop-2-enoxy]-3-methylphenyl]methyl]-2-methoxyethanamine?
N-[[5-bromo-2-[(E)-3-chloro-2-methylprop-2-enoxy]-3-methylphenyl]methyl]-2-methoxyethanamine has a molecular weight of 362.70 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-2-[(E)-3-chloro-2-methylprop-2-enoxy]-3-methylphenyl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 106437113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).