N-[(2-bromophenyl)methyl]-2-propoxyethanamine

C12H18BrNO — CID 106451772

IUPACN-[(2-bromophenyl)methyl]-2-propoxyethanamine
SMILESCCCOCCNCc1ccccc1Br
InChIInChI=1S/C12H18BrNO/c1-2-8-15-9-7-14-10-11-5-3-4-6-12(11)13/h3-6,14H,2,7-10H2,1H3
InChIKeyYQHWGBNEVBHHEO-UHFFFAOYSA-N
MW272.19 g/mol
LogP2.97
Rot. Bonds7

About N-[(2-bromophenyl)methyl]-2-propoxyethanamine

N-[(2-bromophenyl)methyl]-2-propoxyethanamine (PubChem CID 106451772) has the molecular formula C12H18BrNO and a molecular weight of 272.19 g/mol. Its IUPAC name is N-[(2-bromophenyl)methyl]-2-propoxyethanamine.

Molecular Properties

Compound NameN-[(2-bromophenyl)methyl]-2-propoxyethanamine
PubChem CID106451772
Molecular FormulaC12H18BrNO
Molecular Weight272.19 g/mol
Exact Mass271.06
IUPAC NameN-[(2-bromophenyl)methyl]-2-propoxyethanamine
SMILESCCCOCCNCc1ccccc1Br
InChIInChI=1S/C12H18BrNO/c1-2-8-15-9-7-14-10-11-5-3-4-6-12(11)13/h3-6,14H,2,7-10H2,1H3
InChIKeyYQHWGBNEVBHHEO-UHFFFAOYSA-N
XLogP2.97
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.19
LogP ≤ 52.97
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-[(2-bromo-5-fluorophenyl)methyl]-2-propoxyethanamine
CID 106451724
N-[[3-bromo-2-(2-propoxyethoxy)phenyl]methyl]propan-1-amine
CID 106450010
N-[(2-bromophenyl)methyl]-2-phenoxyethanamine
CID 60657804
N'-benzyl-N-(2-propoxyethyl)ethane-1,2-diamine
CID 131209291
N-[(2-bromophenyl)methyl]-2-ethylsulfonylethanamine
CID 61401889
N-[(2-bromophenyl)methyl]-2-tert-butylsulfanylethanamine
CID 115614485
N-[(2-bromophenyl)methyl]-2-(2-methylphenyl)ethanamine
CID 78910561
N-[[3-bromo-2-(2-ethoxyethoxy)phenyl]methyl]-2-methoxyethanamine
CID 55219306
methyl 3-bromo-4-[(2-ethoxyethylamino)methyl]benzoate
CID 102766529
N-[(2-bromophenyl)methyl]-2-methylidenebutan-1-amine
CID 66045694
4-[(2-bromophenyl)methylamino]-2-methylbutan-2-ol
CID 79360093
1-N-[(2-bromophenyl)methyl]-3-methylbutane-1,3-diamine
CID 115200673

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)methyl]-2-propoxyethanamine?
The IUPAC name of N-[(2-bromophenyl)methyl]-2-propoxyethanamine (CID 106451772) is N-[(2-bromophenyl)methyl]-2-propoxyethanamine.
What is the SMILES notation for N-[(2-bromophenyl)methyl]-2-propoxyethanamine?
The canonical SMILES for N-[(2-bromophenyl)methyl]-2-propoxyethanamine is CCCOCCNCc1ccccc1Br.
What is the InChIKey of N-[(2-bromophenyl)methyl]-2-propoxyethanamine?
The InChIKey is YQHWGBNEVBHHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO/c1-2-8-15-9-7-14-10-11-5-3-4-6-12(11)13/h3-6,14H,2,7-10H2,1H3.
What are the key properties of N-[(2-bromophenyl)methyl]-2-propoxyethanamine?
N-[(2-bromophenyl)methyl]-2-propoxyethanamine has a molecular weight of 272.19 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)methyl]-2-propoxyethanamine is sourced from PubChem (CID 106451772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).