1-(5-bromo-2-hept-6-enoxy-3-methylphenyl)butan-2-amine

C18H28BrNO — CID 107009957

IUPAC1-(5-bromo-2-hept-6-enoxy-3-methylphenyl)butan-2-amine
SMILESC=CCCCCCOc1c(C)cc(Br)cc1CC(N)CC
InChIInChI=1S/C18H28BrNO/c1-4-6-7-8-9-10-21-18-14(3)11-16(19)12-15(18)13-17(20)5-2/h4,11-12,17H,1,5-10,13,20H2,2-3H3
InChIKeyNINDEUVAXIHSRZ-UHFFFAOYSA-N
MW354.33 g/mol
LogP5.16
Rot. Bonds10

About 1-(5-bromo-2-hept-6-enoxy-3-methylphenyl)butan-2-amine

1-(5-bromo-2-hept-6-enoxy-3-methylphenyl)butan-2-amine (PubChem CID 107009957) has the molecular formula C18H28BrNO and a molecular weight of 354.33 g/mol. Its IUPAC name is 1-(5-bromo-2-hept-6-enoxy-3-methylphenyl)butan-2-amine.

Molecular Properties

Compound Name1-(5-bromo-2-hept-6-enoxy-3-methylphenyl)butan-2-amine
PubChem CID107009957
Molecular FormulaC18H28BrNO
Molecular Weight354.33 g/mol
Exact Mass353.14
IUPAC Name1-(5-bromo-2-hept-6-enoxy-3-methylphenyl)butan-2-amine
SMILESC=CCCCCCOc1c(C)cc(Br)cc1CC(N)CC
InChIInChI=1S/C18H28BrNO/c1-4-6-7-8-9-10-21-18-14(3)11-16(19)12-15(18)13-17(20)5-2/h4,11-12,17H,1,5-10,13,20H2,2-3H3
InChIKeyNINDEUVAXIHSRZ-UHFFFAOYSA-N
XLogP5.16
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.33
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(5-bromo-2-hept-6-enoxy-3-methylphenyl)butan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[5-bromo-3-methyl-2-(3-methylsulfonylpropoxy)phenyl]butan-2-amine
CID 115962988
1-(5-bromo-2-heptoxy-3-methylphenyl)propan-2-amine
CID 115962769
1-[5-bromo-3-methyl-2-(2-methylbutoxy)phenyl]butan-2-amine
CID 112621761
1-[5-bromo-2-(cyclopropylmethoxy)-3-methylphenyl]butan-2-amine
CID 112621766
1-(5-bromo-3-methyl-2-pent-4-enoxyphenyl)-N-methylmethanamine
CID 112619968
1-(2-but-3-enoxy-3-methylphenyl)butan-2-amine
CID 112615496
2-[2-(2-aminobutyl)-4-bromo-6-methylphenoxy]-N,N-dimethylacetamide
CID 115962991
propan-2-yl 2-[2-(2-aminobutyl)-4-bromo-6-methylphenoxy]acetate
CID 115962903
(5-bromo-2-hexoxy-3-methylphenyl)methanamine
CID 112619692
1-[5-bromo-3-methyl-2-(oxan-4-ylmethoxy)phenyl]butan-2-amine
CID 115962930
1-[5-bromo-3-methyl-2-(4-methylpentoxy)phenyl]propan-2-amine
CID 112621728
1-[5-bromo-3-methyl-2-(2-propan-2-yloxyethoxy)phenyl]propan-2-amine
CID 112621660

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-hept-6-enoxy-3-methylphenyl)butan-2-amine?
The IUPAC name of 1-(5-bromo-2-hept-6-enoxy-3-methylphenyl)butan-2-amine (CID 107009957) is 1-(5-bromo-2-hept-6-enoxy-3-methylphenyl)butan-2-amine.
What is the SMILES notation for 1-(5-bromo-2-hept-6-enoxy-3-methylphenyl)butan-2-amine?
The canonical SMILES for 1-(5-bromo-2-hept-6-enoxy-3-methylphenyl)butan-2-amine is C=CCCCCCOc1c(C)cc(Br)cc1CC(N)CC.
What is the InChIKey of 1-(5-bromo-2-hept-6-enoxy-3-methylphenyl)butan-2-amine?
The InChIKey is NINDEUVAXIHSRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BrNO/c1-4-6-7-8-9-10-21-18-14(3)11-16(19)12-15(18)13-17(20)5-2/h4,11-12,17H,1,5-10,13,20H2,2-3H3.
What are the key properties of 1-(5-bromo-2-hept-6-enoxy-3-methylphenyl)butan-2-amine?
1-(5-bromo-2-hept-6-enoxy-3-methylphenyl)butan-2-amine has a molecular weight of 354.33 g/mol, XLogP of 5.16, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-hept-6-enoxy-3-methylphenyl)butan-2-amine is sourced from PubChem (CID 107009957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).