N-[(5-bromo-2-propoxyphenyl)methyl]-1-cyclohex-3-en-1-ylmethanamine

C17H24BrNO — CID 63478976

IUPACN-[(5-bromo-2-propoxyphenyl)methyl]-1-cyclohex-3-en-1-ylmethanamine
SMILESCCCOc1ccc(Br)cc1CNCC1CC=CCC1
InChIInChI=1S/C17H24BrNO/c1-2-10-20-17-9-8-16(18)11-15(17)13-19-12-14-6-4-3-5-7-14/h3-4,8-9,11,14,19H,2,5-7,10,12-13H2,1H3
InChIKeyKBYIPRWVAWEZAR-UHFFFAOYSA-N
MW338.29 g/mol
LogP4.68
Rot. Bonds7

About N-[(5-bromo-2-propoxyphenyl)methyl]-1-cyclohex-3-en-1-ylmethanamine

N-[(5-bromo-2-propoxyphenyl)methyl]-1-cyclohex-3-en-1-ylmethanamine (PubChem CID 63478976) has the molecular formula C17H24BrNO and a molecular weight of 338.29 g/mol. Its IUPAC name is N-[(5-bromo-2-propoxyphenyl)methyl]-1-cyclohex-3-en-1-ylmethanamine.

Molecular Properties

Compound NameN-[(5-bromo-2-propoxyphenyl)methyl]-1-cyclohex-3-en-1-ylmethanamine
PubChem CID63478976
Molecular FormulaC17H24BrNO
Molecular Weight338.29 g/mol
Exact Mass337.10
IUPAC NameN-[(5-bromo-2-propoxyphenyl)methyl]-1-cyclohex-3-en-1-ylmethanamine
SMILESCCCOc1ccc(Br)cc1CNCC1CC=CCC1
InChIInChI=1S/C17H24BrNO/c1-2-10-20-17-9-8-16(18)11-15(17)13-19-12-14-6-4-3-5-7-14/h3-4,8-9,11,14,19H,2,5-7,10,12-13H2,1H3
InChIKeyKBYIPRWVAWEZAR-UHFFFAOYSA-N
XLogP4.68
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.29
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-bromo-2-propoxyphenyl)methyl]-1-(thiolan-3-yl)methanamine
CID 107295157
2-[[(5-bromo-2-propoxyphenyl)methylamino]methyl]cyclohexan-1-ol
CID 64929093
N-[(5-bromo-2-propoxyphenyl)methyl]-1-(2-methylcyclopropyl)methanamine
CID 113227437
N-[(5-bromo-2-propoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 29224673
N-[(5-bromo-2-propoxyphenyl)methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine
CID 29241663
2-bromo-N-[(5-bromo-2-propoxyphenyl)methyl]prop-2-en-1-amine
CID 115614925
1-(5-bromo-2-propoxyphenyl)-N-methoxymethanamine
CID 82706232
N-[(5-bromo-2-propoxyphenyl)methyl]-1-(5-methylfuran-2-yl)methanamine
CID 62524190
N-[(5-bromo-2-propoxyphenyl)methyl]-3-methylcyclopentan-1-amine
CID 114544000
N-[(5-bromo-2-propoxyphenyl)methyl]-2,2-diethoxyethanamine
CID 78910425
N-[(5-bromo-2-propoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine
CID 29224737
N-[(5-bromo-2-butoxyphenyl)methyl]propan-1-amine
CID 43277546

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-propoxyphenyl)methyl]-1-cyclohex-3-en-1-ylmethanamine?
The IUPAC name of N-[(5-bromo-2-propoxyphenyl)methyl]-1-cyclohex-3-en-1-ylmethanamine (CID 63478976) is N-[(5-bromo-2-propoxyphenyl)methyl]-1-cyclohex-3-en-1-ylmethanamine.
What is the SMILES notation for N-[(5-bromo-2-propoxyphenyl)methyl]-1-cyclohex-3-en-1-ylmethanamine?
The canonical SMILES for N-[(5-bromo-2-propoxyphenyl)methyl]-1-cyclohex-3-en-1-ylmethanamine is CCCOc1ccc(Br)cc1CNCC1CC=CCC1.
What is the InChIKey of N-[(5-bromo-2-propoxyphenyl)methyl]-1-cyclohex-3-en-1-ylmethanamine?
The InChIKey is KBYIPRWVAWEZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNO/c1-2-10-20-17-9-8-16(18)11-15(17)13-19-12-14-6-4-3-5-7-14/h3-4,8-9,11,14,19H,2,5-7,10,12-13H2,1H3.
What are the key properties of N-[(5-bromo-2-propoxyphenyl)methyl]-1-cyclohex-3-en-1-ylmethanamine?
N-[(5-bromo-2-propoxyphenyl)methyl]-1-cyclohex-3-en-1-ylmethanamine has a molecular weight of 338.29 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-propoxyphenyl)methyl]-1-cyclohex-3-en-1-ylmethanamine is sourced from PubChem (CID 63478976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).