N-[[3-bromo-4-(2-bromoprop-2-enoxy)-5-ethoxyphenyl]methyl]propan-1-amine

C15H21Br2NO2 — CID 60889473

IUPACN-[[3-bromo-4-(2-bromoprop-2-enoxy)-5-ethoxyphenyl]methyl]propan-1-amine
SMILESC=C(Br)COc1c(Br)cc(CNCCC)cc1OCC
InChIInChI=1S/C15H21Br2NO2/c1-4-6-18-9-12-7-13(17)15(20-10-11(3)16)14(8-12)19-5-2/h7-8,18H,3-6,9-10H2,1-2H3
InChIKeyPNGNIQPSXDOWBX-UHFFFAOYSA-N
MW407.15 g/mol
LogP4.63
Rot. Bonds9

About N-[[3-bromo-4-(2-bromoprop-2-enoxy)-5-ethoxyphenyl]methyl]propan-1-amine

N-[[3-bromo-4-(2-bromoprop-2-enoxy)-5-ethoxyphenyl]methyl]propan-1-amine (PubChem CID 60889473) has the molecular formula C15H21Br2NO2 and a molecular weight of 407.15 g/mol. Its IUPAC name is N-[[3-bromo-4-(2-bromoprop-2-enoxy)-5-ethoxyphenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-bromo-4-(2-bromoprop-2-enoxy)-5-ethoxyphenyl]methyl]propan-1-amine
PubChem CID60889473
Molecular FormulaC15H21Br2NO2
Molecular Weight407.15 g/mol
Exact Mass404.99
IUPAC NameN-[[3-bromo-4-(2-bromoprop-2-enoxy)-5-ethoxyphenyl]methyl]propan-1-amine
SMILESC=C(Br)COc1c(Br)cc(CNCCC)cc1OCC
InChIInChI=1S/C15H21Br2NO2/c1-4-6-18-9-12-7-13(17)15(20-10-11(3)16)14(8-12)19-5-2/h7-8,18H,3-6,9-10H2,1-2H3
InChIKeyPNGNIQPSXDOWBX-UHFFFAOYSA-N
XLogP4.63
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.15
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-bromo-6-ethoxy-4-(propylaminomethyl)phenoxy]acetamide;hydrochloride
CID 17290905
N-[[4-(2-bromoprop-2-enoxy)-3,5-dimethylphenyl]methyl]propan-1-amine
CID 60879502
N-[[3-bromo-4-(2-bromoprop-2-enoxy)phenyl]methyl]propan-1-amine
CID 63044827
N-[[3,5-dibromo-4-(2-methylidenebutoxy)phenyl]methyl]propan-1-amine
CID 107742555
3-[2-bromo-6-ethoxy-4-(propylaminomethyl)phenoxy]propanamide
CID 43626960
N-[(3-bromo-5-ethoxy-4-pent-3-ynoxyphenyl)methyl]propan-1-amine
CID 104804738
N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine;hydrochloride
CID 17055334
N-[(3-bromo-5-ethoxy-4-propoxyphenyl)methyl]butan-1-amine
CID 2217249
5-[(3-bromo-4,5-diethoxyphenyl)methylamino]pentan-1-ol
CID 17211678
2-[2-bromo-6-methoxy-4-(propylaminomethyl)phenoxy]-N-ethylacetamide
CID 43622360
2-[2-bromo-6-methoxy-4-(propylaminomethyl)phenoxy]ethanol
CID 43622374
2-[2-bromo-6-ethoxy-4-[(prop-2-enylamino)methyl]phenoxy]acetamide
CID 4722322

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-(2-bromoprop-2-enoxy)-5-ethoxyphenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3-bromo-4-(2-bromoprop-2-enoxy)-5-ethoxyphenyl]methyl]propan-1-amine (CID 60889473) is N-[[3-bromo-4-(2-bromoprop-2-enoxy)-5-ethoxyphenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-bromo-4-(2-bromoprop-2-enoxy)-5-ethoxyphenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-bromo-4-(2-bromoprop-2-enoxy)-5-ethoxyphenyl]methyl]propan-1-amine is C=C(Br)COc1c(Br)cc(CNCCC)cc1OCC.
What is the InChIKey of N-[[3-bromo-4-(2-bromoprop-2-enoxy)-5-ethoxyphenyl]methyl]propan-1-amine?
The InChIKey is PNGNIQPSXDOWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Br2NO2/c1-4-6-18-9-12-7-13(17)15(20-10-11(3)16)14(8-12)19-5-2/h7-8,18H,3-6,9-10H2,1-2H3.
What are the key properties of N-[[3-bromo-4-(2-bromoprop-2-enoxy)-5-ethoxyphenyl]methyl]propan-1-amine?
N-[[3-bromo-4-(2-bromoprop-2-enoxy)-5-ethoxyphenyl]methyl]propan-1-amine has a molecular weight of 407.15 g/mol, XLogP of 4.63, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-(2-bromoprop-2-enoxy)-5-ethoxyphenyl]methyl]propan-1-amine is sourced from PubChem (CID 60889473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).