1-[5-bromo-3-methyl-2-(3-phenylpropoxy)phenyl]-N-methylmethanamine

C18H22BrNO — CID 115960998

IUPAC1-[5-bromo-3-methyl-2-(3-phenylpropoxy)phenyl]-N-methylmethanamine
SMILESCNCc1cc(Br)cc(C)c1OCCCc1ccccc1
InChIInChI=1S/C18H22BrNO/c1-14-11-17(19)12-16(13-20-2)18(14)21-10-6-9-15-7-4-3-5-8-15/h3-5,7-8,11-12,20H,6,9-10,13H2,1-2H3
InChIKeyRGJZGELOTYSPCR-UHFFFAOYSA-N
MW348.28 g/mol
LogP4.49
Rot. Bonds7

About 1-[5-bromo-3-methyl-2-(3-phenylpropoxy)phenyl]-N-methylmethanamine

1-[5-bromo-3-methyl-2-(3-phenylpropoxy)phenyl]-N-methylmethanamine (PubChem CID 115960998) has the molecular formula C18H22BrNO and a molecular weight of 348.28 g/mol. Its IUPAC name is 1-[5-bromo-3-methyl-2-(3-phenylpropoxy)phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[5-bromo-3-methyl-2-(3-phenylpropoxy)phenyl]-N-methylmethanamine
PubChem CID115960998
Molecular FormulaC18H22BrNO
Molecular Weight348.28 g/mol
Exact Mass347.09
IUPAC Name1-[5-bromo-3-methyl-2-(3-phenylpropoxy)phenyl]-N-methylmethanamine
SMILESCNCc1cc(Br)cc(C)c1OCCCc1ccccc1
InChIInChI=1S/C18H22BrNO/c1-14-11-17(19)12-16(13-20-2)18(14)21-10-6-9-15-7-4-3-5-8-15/h3-5,7-8,11-12,20H,6,9-10,13H2,1-2H3
InChIKeyRGJZGELOTYSPCR-UHFFFAOYSA-N
XLogP4.49
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.28
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[5-bromo-2-(4-methoxybutoxy)-3-methylphenyl]-N-methylmethanamine
CID 104647188
1-(5-bromo-3-methyl-2-octoxyphenyl)-N-methylmethanamine
CID 115960948
4-[4-bromo-2-methyl-6-(methylaminomethyl)phenoxy]butanenitrile
CID 112620093
[5-bromo-3-methyl-2-(2-phenylethoxy)phenyl]methanol
CID 112621072
1-[5-bromo-3-methyl-2-(3-methylbut-3-enoxy)phenyl]-N-methylmethanamine
CID 114471749
1-(5-bromo-3-methyl-2-pent-4-enoxyphenyl)-N-methylmethanamine
CID 112619968
5-[4-bromo-2-methyl-6-(methylaminomethyl)phenoxy]pentanenitrile
CID 112620091
1-[5-bromo-2-[(4-bromophenyl)methoxy]-3-methylphenyl]-N-methylmethanamine
CID 115960973
1-[5-bromo-2-[3-(2-methoxyethoxy)propoxy]-3-methylphenyl]-N-methylmethanamine
CID 103409144
1-(5-bromo-3-methyl-2-prop-2-ynoxyphenyl)-N-methylmethanamine
CID 112620121
5-bromo-3-methyl-2-(2-phenylethoxy)benzaldehyde
CID 112620614
3-[4-bromo-2-methyl-6-(methylaminomethyl)phenoxy]-N-propan-2-ylpropanamide
CID 115960985

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-3-methyl-2-(3-phenylpropoxy)phenyl]-N-methylmethanamine?
The IUPAC name of 1-[5-bromo-3-methyl-2-(3-phenylpropoxy)phenyl]-N-methylmethanamine (CID 115960998) is 1-[5-bromo-3-methyl-2-(3-phenylpropoxy)phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[5-bromo-3-methyl-2-(3-phenylpropoxy)phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[5-bromo-3-methyl-2-(3-phenylpropoxy)phenyl]-N-methylmethanamine is CNCc1cc(Br)cc(C)c1OCCCc1ccccc1.
What is the InChIKey of 1-[5-bromo-3-methyl-2-(3-phenylpropoxy)phenyl]-N-methylmethanamine?
The InChIKey is RGJZGELOTYSPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO/c1-14-11-17(19)12-16(13-20-2)18(14)21-10-6-9-15-7-4-3-5-8-15/h3-5,7-8,11-12,20H,6,9-10,13H2,1-2H3.
What are the key properties of 1-[5-bromo-3-methyl-2-(3-phenylpropoxy)phenyl]-N-methylmethanamine?
1-[5-bromo-3-methyl-2-(3-phenylpropoxy)phenyl]-N-methylmethanamine has a molecular weight of 348.28 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-3-methyl-2-(3-phenylpropoxy)phenyl]-N-methylmethanamine is sourced from PubChem (CID 115960998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).