N-[(3-bromo-5-ethoxy-4-pent-3-ynoxyphenyl)methyl]propan-1-amine

C17H24BrNO2 — CID 104804738

IUPACN-[(3-bromo-5-ethoxy-4-pent-3-ynoxyphenyl)methyl]propan-1-amine
SMILESCC#CCCOc1c(Br)cc(CNCCC)cc1OCC
InChIInChI=1S/C17H24BrNO2/c1-4-7-8-10-21-17-15(18)11-14(13-19-9-5-2)12-16(17)20-6-3/h11-12,19H,5-6,8-10,13H2,1-3H3
InChIKeyOEQSNTSKTYNZQB-UHFFFAOYSA-N
MW354.29 g/mol
LogP4.14
Rot. Bonds9

About N-[(3-bromo-5-ethoxy-4-pent-3-ynoxyphenyl)methyl]propan-1-amine

N-[(3-bromo-5-ethoxy-4-pent-3-ynoxyphenyl)methyl]propan-1-amine (PubChem CID 104804738) has the molecular formula C17H24BrNO2 and a molecular weight of 354.29 g/mol. Its IUPAC name is N-[(3-bromo-5-ethoxy-4-pent-3-ynoxyphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-5-ethoxy-4-pent-3-ynoxyphenyl)methyl]propan-1-amine
PubChem CID104804738
Molecular FormulaC17H24BrNO2
Molecular Weight354.29 g/mol
Exact Mass353.10
IUPAC NameN-[(3-bromo-5-ethoxy-4-pent-3-ynoxyphenyl)methyl]propan-1-amine
SMILESCC#CCCOc1c(Br)cc(CNCCC)cc1OCC
InChIInChI=1S/C17H24BrNO2/c1-4-7-8-10-21-17-15(18)11-14(13-19-9-5-2)12-16(17)20-6-3/h11-12,19H,5-6,8-10,13H2,1-3H3
InChIKeyOEQSNTSKTYNZQB-UHFFFAOYSA-N
XLogP4.14
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(3-bromo-4-but-2-ynoxy-5-ethoxyphenyl)methyl]-2-methoxyethanamine
CID 63062483
N-[(3-bromo-5-ethoxy-4-propoxyphenyl)methyl]butan-1-amine
CID 2217249
3-[2-bromo-6-ethoxy-4-(propylaminomethyl)phenoxy]propanamide
CID 43626960
N-[[3-bromo-4-(2-bromoprop-2-enoxy)-5-ethoxyphenyl]methyl]propan-1-amine
CID 60889473
2-[2-bromo-6-ethoxy-4-(propylaminomethyl)phenoxy]acetamide;hydrochloride
CID 17290905
N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine;hydrochloride
CID 17055334
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]but-2-yn-1-amine
CID 115866429
N-[(3-bromo-5-ethoxy-4-propoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine
CID 29227055
2-[2-bromo-6-methoxy-4-(propylaminomethyl)phenoxy]ethanol
CID 43622374
N-[(3-bromo-5-ethoxy-4-propoxyphenyl)methyl]-1-phenylmethanamine
CID 29226744
N-[(3-methoxy-4-pent-3-ynoxyphenyl)methyl]propan-1-amine
CID 104804498
N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-2-methoxyethanamine;hydrochloride
CID 17295767

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-ethoxy-4-pent-3-ynoxyphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(3-bromo-5-ethoxy-4-pent-3-ynoxyphenyl)methyl]propan-1-amine (CID 104804738) is N-[(3-bromo-5-ethoxy-4-pent-3-ynoxyphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-bromo-5-ethoxy-4-pent-3-ynoxyphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-bromo-5-ethoxy-4-pent-3-ynoxyphenyl)methyl]propan-1-amine is CC#CCCOc1c(Br)cc(CNCCC)cc1OCC.
What is the InChIKey of N-[(3-bromo-5-ethoxy-4-pent-3-ynoxyphenyl)methyl]propan-1-amine?
The InChIKey is OEQSNTSKTYNZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNO2/c1-4-7-8-10-21-17-15(18)11-14(13-19-9-5-2)12-16(17)20-6-3/h11-12,19H,5-6,8-10,13H2,1-3H3.
What are the key properties of N-[(3-bromo-5-ethoxy-4-pent-3-ynoxyphenyl)methyl]propan-1-amine?
N-[(3-bromo-5-ethoxy-4-pent-3-ynoxyphenyl)methyl]propan-1-amine has a molecular weight of 354.29 g/mol, XLogP of 4.14, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-ethoxy-4-pent-3-ynoxyphenyl)methyl]propan-1-amine is sourced from PubChem (CID 104804738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).