N-[2-(2,5-dibromo-4-methoxyphenoxy)ethyl]-4-ethoxybutan-1-amine

C15H23Br2NO3 — CID 79406822

IUPACN-[2-(2,5-dibromo-4-methoxyphenoxy)ethyl]-4-ethoxybutan-1-amine
SMILESCCOCCCCNCCOc1cc(Br)c(OC)cc1Br
InChIInChI=1S/C15H23Br2NO3/c1-3-20-8-5-4-6-18-7-9-21-15-11-12(16)14(19-2)10-13(15)17/h10-11,18H,3-9H2,1-2H3
InChIKeyMAVRAVLPDJORKH-UHFFFAOYSA-N
MW425.16 g/mol
LogP4.01
Rot. Bonds11

About N-[2-(2,5-dibromo-4-methoxyphenoxy)ethyl]-4-ethoxybutan-1-amine

N-[2-(2,5-dibromo-4-methoxyphenoxy)ethyl]-4-ethoxybutan-1-amine (PubChem CID 79406822) has the molecular formula C15H23Br2NO3 and a molecular weight of 425.16 g/mol. Its IUPAC name is N-[2-(2,5-dibromo-4-methoxyphenoxy)ethyl]-4-ethoxybutan-1-amine.

Molecular Properties

Compound NameN-[2-(2,5-dibromo-4-methoxyphenoxy)ethyl]-4-ethoxybutan-1-amine
PubChem CID79406822
Molecular FormulaC15H23Br2NO3
Molecular Weight425.16 g/mol
Exact Mass423.00
IUPAC NameN-[2-(2,5-dibromo-4-methoxyphenoxy)ethyl]-4-ethoxybutan-1-amine
SMILESCCOCCCCNCCOc1cc(Br)c(OC)cc1Br
InChIInChI=1S/C15H23Br2NO3/c1-3-20-8-5-4-6-18-7-9-21-15-11-12(16)14(19-2)10-13(15)17/h10-11,18H,3-9H2,1-2H3
InChIKeyMAVRAVLPDJORKH-UHFFFAOYSA-N
XLogP4.01
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.16
LogP ≤ 54.01
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

5-(2,5-dibromo-4-methoxyphenoxy)-N-propylpentan-1-amine
CID 79403637
4-ethoxy-N-[2-(2,4,6-tribromophenoxy)ethyl]butan-1-amine
CID 62572377
N-[2-(2,5-dibromo-4-methoxyphenoxy)ethyl]-3,3-dimethylbutan-1-amine
CID 79403943
N-[2-(2,5-dibromo-4-methoxyphenoxy)ethyl]prop-2-en-1-amine
CID 79403871
N-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]-4-ethoxybutan-1-amine
CID 115402825
N-[2-(2,4-difluorophenoxy)ethyl]-4-ethoxybutan-1-amine
CID 62571632
4-ethoxy-N-(2-ethoxyethyl)butan-1-amine
CID 62565193
N-[2-(4-bromo-3,5-dimethylphenoxy)ethyl]-3-ethoxypropan-1-amine
CID 107726662
3-ethoxy-N-[2-(2-methylphenoxy)ethyl]propan-1-amine
CID 55024091
N-[(2-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-butoxypropan-1-amine
CID 66535689
N-[(2-bromo-5-ethoxy-4-methoxyphenyl)methyl]-3-butoxypropan-1-amine
CID 66534132
4-(2-bromo-4-methylphenoxy)-N-(3-methoxypropyl)butan-1-amine
CID 2296576

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,5-dibromo-4-methoxyphenoxy)ethyl]-4-ethoxybutan-1-amine?
The IUPAC name of N-[2-(2,5-dibromo-4-methoxyphenoxy)ethyl]-4-ethoxybutan-1-amine (CID 79406822) is N-[2-(2,5-dibromo-4-methoxyphenoxy)ethyl]-4-ethoxybutan-1-amine.
What is the SMILES notation for N-[2-(2,5-dibromo-4-methoxyphenoxy)ethyl]-4-ethoxybutan-1-amine?
The canonical SMILES for N-[2-(2,5-dibromo-4-methoxyphenoxy)ethyl]-4-ethoxybutan-1-amine is CCOCCCCNCCOc1cc(Br)c(OC)cc1Br.
What is the InChIKey of N-[2-(2,5-dibromo-4-methoxyphenoxy)ethyl]-4-ethoxybutan-1-amine?
The InChIKey is MAVRAVLPDJORKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23Br2NO3/c1-3-20-8-5-4-6-18-7-9-21-15-11-12(16)14(19-2)10-13(15)17/h10-11,18H,3-9H2,1-2H3.
What are the key properties of N-[2-(2,5-dibromo-4-methoxyphenoxy)ethyl]-4-ethoxybutan-1-amine?
N-[2-(2,5-dibromo-4-methoxyphenoxy)ethyl]-4-ethoxybutan-1-amine has a molecular weight of 425.16 g/mol, XLogP of 4.01, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,5-dibromo-4-methoxyphenoxy)ethyl]-4-ethoxybutan-1-amine is sourced from PubChem (CID 79406822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).