N-[[3-bromo-5-ethoxy-4-(3-methoxypropoxy)phenyl]methyl]propan-2-amine

C16H26BrNO3 — CID 60925434

IUPACN-[[3-bromo-5-ethoxy-4-(3-methoxypropoxy)phenyl]methyl]propan-2-amine
SMILESCCOc1cc(CNC(C)C)cc(Br)c1OCCCOC
InChIInChI=1S/C16H26BrNO3/c1-5-20-15-10-13(11-18-12(2)3)9-14(17)16(15)21-8-6-7-19-4/h9-10,12,18H,5-8,11H2,1-4H3
InChIKeyKBEMCSSVAFPNIR-UHFFFAOYSA-N
MW360.29 g/mol
LogP3.76
Rot. Bonds10

About N-[[3-bromo-5-ethoxy-4-(3-methoxypropoxy)phenyl]methyl]propan-2-amine

N-[[3-bromo-5-ethoxy-4-(3-methoxypropoxy)phenyl]methyl]propan-2-amine (PubChem CID 60925434) has the molecular formula C16H26BrNO3 and a molecular weight of 360.29 g/mol. Its IUPAC name is N-[[3-bromo-5-ethoxy-4-(3-methoxypropoxy)phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[3-bromo-5-ethoxy-4-(3-methoxypropoxy)phenyl]methyl]propan-2-amine
PubChem CID60925434
Molecular FormulaC16H26BrNO3
Molecular Weight360.29 g/mol
Exact Mass359.11
IUPAC NameN-[[3-bromo-5-ethoxy-4-(3-methoxypropoxy)phenyl]methyl]propan-2-amine
SMILESCCOc1cc(CNC(C)C)cc(Br)c1OCCCOC
InChIInChI=1S/C16H26BrNO3/c1-5-20-15-10-13(11-18-12(2)3)9-14(17)16(15)21-8-6-7-19-4/h9-10,12,18H,5-8,11H2,1-4H3
InChIKeyKBEMCSSVAFPNIR-UHFFFAOYSA-N
XLogP3.76
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.29
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-bromo-5-ethoxy-4-(2-methoxyethoxy)phenyl]methyl]propan-2-amine
CID 43626976
N-[[3-bromo-4-(2,2-difluoroethoxy)-5-ethoxyphenyl]methyl]propan-2-amine
CID 60922644
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]propan-2-amine
CID 17155585
(2S)-2-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylamino]butan-1-ol
CID 29226823
N-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]-4-methoxybutan-2-amine
CID 62732798
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-methylbutan-2-amine
CID 43406310
N-[(3-bromo-5-ethoxy-4-propoxyphenyl)methyl]butan-1-amine
CID 2217249
N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-2-methoxyethanamine;hydrochloride
CID 17295767
N-[(3-bromo-4,5-diethoxyphenyl)methyl]-1-phenylethanamine;hydrochloride
CID 17291995
N-[(3-bromo-5-ethoxy-4-propoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine
CID 29227055
(1R)-N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1-phenylethanamine
CID 2238336
N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-methoxypropan-1-amine
CID 17209299

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-5-ethoxy-4-(3-methoxypropoxy)phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[3-bromo-5-ethoxy-4-(3-methoxypropoxy)phenyl]methyl]propan-2-amine (CID 60925434) is N-[[3-bromo-5-ethoxy-4-(3-methoxypropoxy)phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[3-bromo-5-ethoxy-4-(3-methoxypropoxy)phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[3-bromo-5-ethoxy-4-(3-methoxypropoxy)phenyl]methyl]propan-2-amine is CCOc1cc(CNC(C)C)cc(Br)c1OCCCOC.
What is the InChIKey of N-[[3-bromo-5-ethoxy-4-(3-methoxypropoxy)phenyl]methyl]propan-2-amine?
The InChIKey is KBEMCSSVAFPNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrNO3/c1-5-20-15-10-13(11-18-12(2)3)9-14(17)16(15)21-8-6-7-19-4/h9-10,12,18H,5-8,11H2,1-4H3.
What are the key properties of N-[[3-bromo-5-ethoxy-4-(3-methoxypropoxy)phenyl]methyl]propan-2-amine?
N-[[3-bromo-5-ethoxy-4-(3-methoxypropoxy)phenyl]methyl]propan-2-amine has a molecular weight of 360.29 g/mol, XLogP of 3.76, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-5-ethoxy-4-(3-methoxypropoxy)phenyl]methyl]propan-2-amine is sourced from PubChem (CID 60925434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).