1-[2-bromo-5-(3-methylbut-3-enoxy)phenyl]butan-2-amine

C15H22BrNO — CID 114476337

IUPAC1-[2-bromo-5-(3-methylbut-3-enoxy)phenyl]butan-2-amine
SMILESC=C(C)CCOc1ccc(Br)c(CC(N)CC)c1
InChIInChI=1S/C15H22BrNO/c1-4-13(17)9-12-10-14(5-6-15(12)16)18-8-7-11(2)3/h5-6,10,13H,2,4,7-9,17H2,1,3H3
InChIKeyMJRVZZJFSHPFMN-UHFFFAOYSA-N
MW312.25 g/mol
LogP4.07
Rot. Bonds7

About 1-[2-bromo-5-(3-methylbut-3-enoxy)phenyl]butan-2-amine

1-[2-bromo-5-(3-methylbut-3-enoxy)phenyl]butan-2-amine (PubChem CID 114476337) has the molecular formula C15H22BrNO and a molecular weight of 312.25 g/mol. Its IUPAC name is 1-[2-bromo-5-(3-methylbut-3-enoxy)phenyl]butan-2-amine.

Molecular Properties

Compound Name1-[2-bromo-5-(3-methylbut-3-enoxy)phenyl]butan-2-amine
PubChem CID114476337
Molecular FormulaC15H22BrNO
Molecular Weight312.25 g/mol
Exact Mass311.09
IUPAC Name1-[2-bromo-5-(3-methylbut-3-enoxy)phenyl]butan-2-amine
SMILESC=C(C)CCOc1ccc(Br)c(CC(N)CC)c1
InChIInChI=1S/C15H22BrNO/c1-4-13(17)9-12-10-14(5-6-15(12)16)18-8-7-11(2)3/h5-6,10,13H,2,4,7-9,17H2,1,3H3
InChIKeyMJRVZZJFSHPFMN-UHFFFAOYSA-N
XLogP4.07
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-bromo-5-(3-methylbut-3-enoxy)phenyl]-N-methylmethanamine
CID 114471700
1-[2-bromo-5-[2-(3-methoxypropoxy)ethoxy]phenyl]butan-2-amine
CID 103181894
1-bromo-2-fluoro-4-(3-methylbut-3-enoxy)benzene
CID 114472666
1-[2-bromo-5-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]butan-2-amine
CID 103013194
1-[3-ethoxy-2-(3-methylbut-3-enoxy)phenyl]butan-2-amine
CID 114476278
2-[3-(2-aminobutyl)-4-bromophenoxy]pentanoic acid
CID 83048752
1-[2-bromo-5-(1,3-thiazol-5-ylmethoxy)phenyl]butan-2-amine
CID 112643638
1-[2-(2-bromoprop-2-enoxy)-4-propoxyphenyl]butan-2-amine
CID 60906344
1-(2-bromo-5-methoxyphenyl)pentan-2-amine
CID 65325502
1-[4-(3-methylbut-3-enoxy)-3-(trifluoromethyl)phenyl]butan-2-amine
CID 114476313
1-(4-ethoxy-2-methylphenyl)butan-2-amine
CID 13209708
4-[4-(3-methylbut-3-enoxy)phenyl]butan-2-amine
CID 114471370

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-5-(3-methylbut-3-enoxy)phenyl]butan-2-amine?
The IUPAC name of 1-[2-bromo-5-(3-methylbut-3-enoxy)phenyl]butan-2-amine (CID 114476337) is 1-[2-bromo-5-(3-methylbut-3-enoxy)phenyl]butan-2-amine.
What is the SMILES notation for 1-[2-bromo-5-(3-methylbut-3-enoxy)phenyl]butan-2-amine?
The canonical SMILES for 1-[2-bromo-5-(3-methylbut-3-enoxy)phenyl]butan-2-amine is C=C(C)CCOc1ccc(Br)c(CC(N)CC)c1.
What is the InChIKey of 1-[2-bromo-5-(3-methylbut-3-enoxy)phenyl]butan-2-amine?
The InChIKey is MJRVZZJFSHPFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO/c1-4-13(17)9-12-10-14(5-6-15(12)16)18-8-7-11(2)3/h5-6,10,13H,2,4,7-9,17H2,1,3H3.
What are the key properties of 1-[2-bromo-5-(3-methylbut-3-enoxy)phenyl]butan-2-amine?
1-[2-bromo-5-(3-methylbut-3-enoxy)phenyl]butan-2-amine has a molecular weight of 312.25 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-5-(3-methylbut-3-enoxy)phenyl]butan-2-amine is sourced from PubChem (CID 114476337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).