1-[3-bromo-4-(propoxymethyl)phenyl]-N-methylmethanamine

C12H18BrNO — CID 102772617

IUPAC1-[3-bromo-4-(propoxymethyl)phenyl]-N-methylmethanamine
SMILESCCCOCc1ccc(CNC)cc1Br
InChIInChI=1S/C12H18BrNO/c1-3-6-15-9-11-5-4-10(8-14-2)7-12(11)13/h4-5,7,14H,3,6,8-9H2,1-2H3
InChIKeyAZCGIDXWNLPUDG-UHFFFAOYSA-N
MW272.19 g/mol
LogP3.10
Rot. Bonds6

About 1-[3-bromo-4-(propoxymethyl)phenyl]-N-methylmethanamine

1-[3-bromo-4-(propoxymethyl)phenyl]-N-methylmethanamine (PubChem CID 102772617) has the molecular formula C12H18BrNO and a molecular weight of 272.19 g/mol. Its IUPAC name is 1-[3-bromo-4-(propoxymethyl)phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3-bromo-4-(propoxymethyl)phenyl]-N-methylmethanamine
PubChem CID102772617
Molecular FormulaC12H18BrNO
Molecular Weight272.19 g/mol
Exact Mass271.06
IUPAC Name1-[3-bromo-4-(propoxymethyl)phenyl]-N-methylmethanamine
SMILESCCCOCc1ccc(CNC)cc1Br
InChIInChI=1S/C12H18BrNO/c1-3-6-15-9-11-5-4-10(8-14-2)7-12(11)13/h4-5,7,14H,3,6,8-9H2,1-2H3
InChIKeyAZCGIDXWNLPUDG-UHFFFAOYSA-N
XLogP3.10
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.19
LogP ≤ 53.10
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

N-[[3-bromo-4-(propoxymethyl)phenyl]methyl]propan-2-amine
CID 102772620
1-[3-bromo-4-(2-cyclobutylethoxymethyl)phenyl]-N-methylmethanamine
CID 106206004
1-[3-bromo-4-(2-piperidin-1-ylethoxymethyl)phenyl]-N-methylmethanamine
CID 102773097
1-[3-bromo-4-(2-ethylhexoxymethyl)phenyl]-N-methylmethanamine
CID 102772493
1-[3-bromo-4-[(3-chlorophenyl)methoxymethyl]phenyl]-N-methylmethanamine
CID 102773716
1-[3-bromo-4-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]-N-methylmethanamine
CID 102772439
N-[[3-bromo-4-(hexoxymethyl)phenyl]methyl]propan-1-amine
CID 102772531
N-[[3-bromo-4-(hexoxymethyl)phenyl]methyl]propan-2-amine
CID 102772539
1-[3-bromo-4-[(3-methoxyphenyl)methoxymethyl]phenyl]-N-methylmethanamine
CID 102772273
N-[[3-bromo-4-(2-cyclopropylethoxymethyl)phenyl]methyl]propan-1-amine
CID 106205920
[3-bromo-4-(pentoxymethyl)phenyl]methanamine
CID 102772646
N-[[3-bromo-4-[3-(2-methoxyethoxy)propoxymethyl]phenyl]methyl]ethanamine
CID 103406158

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-(propoxymethyl)phenyl]-N-methylmethanamine?
The IUPAC name of 1-[3-bromo-4-(propoxymethyl)phenyl]-N-methylmethanamine (CID 102772617) is 1-[3-bromo-4-(propoxymethyl)phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[3-bromo-4-(propoxymethyl)phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[3-bromo-4-(propoxymethyl)phenyl]-N-methylmethanamine is CCCOCc1ccc(CNC)cc1Br.
What is the InChIKey of 1-[3-bromo-4-(propoxymethyl)phenyl]-N-methylmethanamine?
The InChIKey is AZCGIDXWNLPUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO/c1-3-6-15-9-11-5-4-10(8-14-2)7-12(11)13/h4-5,7,14H,3,6,8-9H2,1-2H3.
What are the key properties of 1-[3-bromo-4-(propoxymethyl)phenyl]-N-methylmethanamine?
1-[3-bromo-4-(propoxymethyl)phenyl]-N-methylmethanamine has a molecular weight of 272.19 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-(propoxymethyl)phenyl]-N-methylmethanamine is sourced from PubChem (CID 102772617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).