1-[5-bromo-2-(4-methylpentoxy)phenyl]-N-ethylethanamine

C16H26BrNO — CID 82976012

IUPAC1-[5-bromo-2-(4-methylpentoxy)phenyl]-N-ethylethanamine
SMILESCCNC(C)c1cc(Br)ccc1OCCCC(C)C
InChIInChI=1S/C16H26BrNO/c1-5-18-13(4)15-11-14(17)8-9-16(15)19-10-6-7-12(2)3/h8-9,11-13,18H,5-7,10H2,1-4H3
InChIKeyWBNSVNHPCMCTNE-UHFFFAOYSA-N
MW328.29 g/mol
LogP4.93
Rot. Bonds8

About 1-[5-bromo-2-(4-methylpentoxy)phenyl]-N-ethylethanamine

1-[5-bromo-2-(4-methylpentoxy)phenyl]-N-ethylethanamine (PubChem CID 82976012) has the molecular formula C16H26BrNO and a molecular weight of 328.29 g/mol. Its IUPAC name is 1-[5-bromo-2-(4-methylpentoxy)phenyl]-N-ethylethanamine.

Molecular Properties

Compound Name1-[5-bromo-2-(4-methylpentoxy)phenyl]-N-ethylethanamine
PubChem CID82976012
Molecular FormulaC16H26BrNO
Molecular Weight328.29 g/mol
Exact Mass327.12
IUPAC Name1-[5-bromo-2-(4-methylpentoxy)phenyl]-N-ethylethanamine
SMILESCCNC(C)c1cc(Br)ccc1OCCCC(C)C
InChIInChI=1S/C16H26BrNO/c1-5-18-13(4)15-11-14(17)8-9-16(15)19-10-6-7-12(2)3/h8-9,11-13,18H,5-7,10H2,1-4H3
InChIKeyWBNSVNHPCMCTNE-UHFFFAOYSA-N
XLogP4.93
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.29
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(5-bromo-2-butoxyphenyl)ethyl]propan-1-amine
CID 63500692
1-(4-bromo-2-butoxyphenyl)-N-ethylethanamine
CID 82976092
N-[1-(5-bromo-2-propoxyphenyl)ethyl]propan-1-amine
CID 55068348
1-[5-bromo-2-(4-methylpentan-2-yloxy)phenyl]-N-ethylethanamine
CID 82976432
2-[4-bromo-2-[1-(ethylamino)ethyl]phenoxy]-N-(2-methylpropyl)acetamide
CID 62393116
1-[5-bromo-2-(cyclopentylmethoxy)phenyl]-N-ethylethanamine
CID 63500340
4-bromo-2-methyl-1-(4-methylpentoxy)benzene
CID 83156668
3-[4-bromo-2-[1-(methylamino)ethyl]phenoxy]propan-1-ol
CID 62393180
3-[4-bromo-2-[1-(methylamino)ethyl]phenoxy]-N,N-dimethylpropan-1-amine
CID 82975362
1-[4-bromo-2-(2-methoxyethoxy)phenyl]-N-ethylethanamine
CID 82976363
3-[4-bromo-2-[1-(ethylamino)ethyl]phenoxy]-2,2-dimethylpropanoic acid
CID 79628918
1-(2-butoxy-5-methylphenyl)-N-ethylethanamine
CID 43505150

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-(4-methylpentoxy)phenyl]-N-ethylethanamine?
The IUPAC name of 1-[5-bromo-2-(4-methylpentoxy)phenyl]-N-ethylethanamine (CID 82976012) is 1-[5-bromo-2-(4-methylpentoxy)phenyl]-N-ethylethanamine.
What is the SMILES notation for 1-[5-bromo-2-(4-methylpentoxy)phenyl]-N-ethylethanamine?
The canonical SMILES for 1-[5-bromo-2-(4-methylpentoxy)phenyl]-N-ethylethanamine is CCNC(C)c1cc(Br)ccc1OCCCC(C)C.
What is the InChIKey of 1-[5-bromo-2-(4-methylpentoxy)phenyl]-N-ethylethanamine?
The InChIKey is WBNSVNHPCMCTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrNO/c1-5-18-13(4)15-11-14(17)8-9-16(15)19-10-6-7-12(2)3/h8-9,11-13,18H,5-7,10H2,1-4H3.
What are the key properties of 1-[5-bromo-2-(4-methylpentoxy)phenyl]-N-ethylethanamine?
1-[5-bromo-2-(4-methylpentoxy)phenyl]-N-ethylethanamine has a molecular weight of 328.29 g/mol, XLogP of 4.93, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-(4-methylpentoxy)phenyl]-N-ethylethanamine is sourced from PubChem (CID 82976012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).