1-(5-bromo-2-propoxyphenyl)-N-(2-methylpropoxy)methanamine

C14H22BrNO2 — CID 82712779

IUPAC1-(5-bromo-2-propoxyphenyl)-N-(2-methylpropoxy)methanamine
SMILESCCCOc1ccc(Br)cc1CNOCC(C)C
InChIInChI=1S/C14H22BrNO2/c1-4-7-17-14-6-5-13(15)8-12(14)9-16-18-10-11(2)3/h5-6,8,11,16H,4,7,9-10H2,1-3H3
InChIKeyXYOWCCZLLUFQQD-UHFFFAOYSA-N
MW316.24 g/mol
LogP3.92
Rot. Bonds8

About 1-(5-bromo-2-propoxyphenyl)-N-(2-methylpropoxy)methanamine

1-(5-bromo-2-propoxyphenyl)-N-(2-methylpropoxy)methanamine (PubChem CID 82712779) has the molecular formula C14H22BrNO2 and a molecular weight of 316.24 g/mol. Its IUPAC name is 1-(5-bromo-2-propoxyphenyl)-N-(2-methylpropoxy)methanamine.

Molecular Properties

Compound Name1-(5-bromo-2-propoxyphenyl)-N-(2-methylpropoxy)methanamine
PubChem CID82712779
Molecular FormulaC14H22BrNO2
Molecular Weight316.24 g/mol
Exact Mass315.08
IUPAC Name1-(5-bromo-2-propoxyphenyl)-N-(2-methylpropoxy)methanamine
SMILESCCCOc1ccc(Br)cc1CNOCC(C)C
InChIInChI=1S/C14H22BrNO2/c1-4-7-17-14-6-5-13(15)8-12(14)9-16-18-10-11(2)3/h5-6,8,11,16H,4,7,9-10H2,1-3H3
InChIKeyXYOWCCZLLUFQQD-UHFFFAOYSA-N
XLogP3.92
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(5-bromo-2-propoxyphenyl)-N-methoxymethanamine
CID 82706232
N-[(5-bromo-2-propoxyphenyl)methyl]propan-2-amine
CID 29224796
N-[(5-bromo-2-propoxyphenyl)methyl]-1-methoxy-3-methylbutan-2-amine
CID 65047756
N-[(5-bromo-2-propoxyphenyl)methyl]-2-methylpentan-3-amine
CID 63453722
N-[(5-bromo-2-propoxyphenyl)methyl]hexan-2-amine
CID 63479004
2-[(5-bromo-2-propoxyphenyl)methylamino]propane-1,3-diol
CID 65312603
N-[(5-bromo-2-propoxyphenyl)methyl]-2-methylsulfanylpropan-1-amine
CID 113466393
N-[(5-bromo-2-propoxyphenyl)methyl]-2,2-diethoxyethanamine
CID 78910425
N-[[5-bromo-2-(2-propoxyethoxy)phenyl]methyl]propan-1-amine
CID 106449718
N-[(5-bromo-2-propoxyphenyl)methyl]-4-methylaniline
CID 43765740
2-bromo-N-[(5-bromo-2-propoxyphenyl)methyl]prop-2-en-1-amine
CID 115614925
4-bromo-N-[(5-bromo-2-propoxyphenyl)methyl]-2-fluoroaniline
CID 43759707

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-propoxyphenyl)-N-(2-methylpropoxy)methanamine?
The IUPAC name of 1-(5-bromo-2-propoxyphenyl)-N-(2-methylpropoxy)methanamine (CID 82712779) is 1-(5-bromo-2-propoxyphenyl)-N-(2-methylpropoxy)methanamine.
What is the SMILES notation for 1-(5-bromo-2-propoxyphenyl)-N-(2-methylpropoxy)methanamine?
The canonical SMILES for 1-(5-bromo-2-propoxyphenyl)-N-(2-methylpropoxy)methanamine is CCCOc1ccc(Br)cc1CNOCC(C)C.
What is the InChIKey of 1-(5-bromo-2-propoxyphenyl)-N-(2-methylpropoxy)methanamine?
The InChIKey is XYOWCCZLLUFQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO2/c1-4-7-17-14-6-5-13(15)8-12(14)9-16-18-10-11(2)3/h5-6,8,11,16H,4,7,9-10H2,1-3H3.
What are the key properties of 1-(5-bromo-2-propoxyphenyl)-N-(2-methylpropoxy)methanamine?
1-(5-bromo-2-propoxyphenyl)-N-(2-methylpropoxy)methanamine has a molecular weight of 316.24 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-propoxyphenyl)-N-(2-methylpropoxy)methanamine is sourced from PubChem (CID 82712779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).