N-[(3-bromo-4-but-3-ynoxyphenyl)methyl]propan-1-amine

C14H18BrNO — CID 55250050

IUPACN-[(3-bromo-4-but-3-ynoxyphenyl)methyl]propan-1-amine
SMILESC#CCCOc1ccc(CNCCC)cc1Br
InChIInChI=1S/C14H18BrNO/c1-3-5-9-17-14-7-6-12(10-13(14)15)11-16-8-4-2/h1,6-7,10,16H,4-5,8-9,11H2,2H3
InChIKeyHZCOPYSYNYWXKG-UHFFFAOYSA-N
MW296.21 g/mol
LogP3.35
Rot. Bonds7

About N-[(3-bromo-4-but-3-ynoxyphenyl)methyl]propan-1-amine

N-[(3-bromo-4-but-3-ynoxyphenyl)methyl]propan-1-amine (PubChem CID 55250050) has the molecular formula C14H18BrNO and a molecular weight of 296.21 g/mol. Its IUPAC name is N-[(3-bromo-4-but-3-ynoxyphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-4-but-3-ynoxyphenyl)methyl]propan-1-amine
PubChem CID55250050
Molecular FormulaC14H18BrNO
Molecular Weight296.21 g/mol
Exact Mass295.06
IUPAC NameN-[(3-bromo-4-but-3-ynoxyphenyl)methyl]propan-1-amine
SMILESC#CCCOc1ccc(CNCCC)cc1Br
InChIInChI=1S/C14H18BrNO/c1-3-5-9-17-14-7-6-12(10-13(14)15)11-16-8-4-2/h1,6-7,10,16H,4-5,8-9,11H2,2H3
InChIKeyHZCOPYSYNYWXKG-UHFFFAOYSA-N
XLogP3.35
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.21
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-but-3-ynoxy-3-ethoxyphenyl)methyl]propan-1-amine
CID 60881839
N-[[3-bromo-4-(2-propoxyethoxy)phenyl]methyl]propan-1-amine
CID 106450099
3-[2-bromo-4-(propylaminomethyl)phenoxy]-N,N-dimethylpropan-1-amine
CID 114524789
N-[[3-bromo-4-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]propan-1-amine
CID 63047070
N-[[3-bromo-4-[2-(3-methoxypropoxy)ethoxy]phenyl]methyl]propan-1-amine
CID 103177715
N-[[3-bromo-4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]methyl]propan-1-amine
CID 63047245
N-[(3-bromo-4-propoxyphenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 29241395
N-[[3-bromo-4-(2-bromoprop-2-enoxy)phenyl]methyl]propan-1-amine
CID 63044827
N-[(3-bromo-4-propoxyphenyl)methyl]-3-methylbutan-1-amine
CID 29222849
1-[2-bromo-4-(propylaminomethyl)phenoxy]-3-methoxypropan-2-ol
CID 63928342
N-[(4-but-3-ynoxy-3-methoxyphenyl)methyl]-2-methoxyethanamine
CID 63056072
N-[(3-bromo-4-hexoxyphenyl)methyl]-2-methoxyethanamine
CID 63501576

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-but-3-ynoxyphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(3-bromo-4-but-3-ynoxyphenyl)methyl]propan-1-amine (CID 55250050) is N-[(3-bromo-4-but-3-ynoxyphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-bromo-4-but-3-ynoxyphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-bromo-4-but-3-ynoxyphenyl)methyl]propan-1-amine is C#CCCOc1ccc(CNCCC)cc1Br.
What is the InChIKey of N-[(3-bromo-4-but-3-ynoxyphenyl)methyl]propan-1-amine?
The InChIKey is HZCOPYSYNYWXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO/c1-3-5-9-17-14-7-6-12(10-13(14)15)11-16-8-4-2/h1,6-7,10,16H,4-5,8-9,11H2,2H3.
What are the key properties of N-[(3-bromo-4-but-3-ynoxyphenyl)methyl]propan-1-amine?
N-[(3-bromo-4-but-3-ynoxyphenyl)methyl]propan-1-amine has a molecular weight of 296.21 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-but-3-ynoxyphenyl)methyl]propan-1-amine is sourced from PubChem (CID 55250050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).