1-(3-bromophenyl)-1-octan-2-yloxybutan-2-amine

C18H30BrNO — CID 63460821

IUPAC1-(3-bromophenyl)-1-octan-2-yloxybutan-2-amine
SMILESCCCCCCC(C)OC(c1cccc(Br)c1)C(N)CC
InChIInChI=1S/C18H30BrNO/c1-4-6-7-8-10-14(3)21-18(17(20)5-2)15-11-9-12-16(19)13-15/h9,11-14,17-18H,4-8,10,20H2,1-3H3
InChIKeyINDVZGPUBKSQLY-UHFFFAOYSA-N
MW356.35 g/mol
LogP5.60
Rot. Bonds10

About 1-(3-bromophenyl)-1-octan-2-yloxybutan-2-amine

1-(3-bromophenyl)-1-octan-2-yloxybutan-2-amine (PubChem CID 63460821) has the molecular formula C18H30BrNO and a molecular weight of 356.35 g/mol. Its IUPAC name is 1-(3-bromophenyl)-1-octan-2-yloxybutan-2-amine.

Molecular Properties

Compound Name1-(3-bromophenyl)-1-octan-2-yloxybutan-2-amine
PubChem CID63460821
Molecular FormulaC18H30BrNO
Molecular Weight356.35 g/mol
Exact Mass355.15
IUPAC Name1-(3-bromophenyl)-1-octan-2-yloxybutan-2-amine
SMILESCCCCCCC(C)OC(c1cccc(Br)c1)C(N)CC
InChIInChI=1S/C18H30BrNO/c1-4-6-7-8-10-14(3)21-18(17(20)5-2)15-11-9-12-16(19)13-15/h9,11-14,17-18H,4-8,10,20H2,1-3H3
InChIKeyINDVZGPUBKSQLY-UHFFFAOYSA-N
XLogP5.60
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.35
LogP ≤ 55.60
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

1-(3-bromophenyl)-1-octan-2-yloxypropan-2-amine
CID 63459544
1-(3-bromophenyl)-1-butan-2-yloxybutan-2-amine
CID 55017913
1-(3-bromophenyl)-1-octoxybutan-2-amine
CID 63459741
1-(4-fluorophenyl)-1-octan-2-yloxybutan-2-amine
CID 63461188
1-(3-bromophenyl)tridecan-1-amine
CID 63412351
1-(3-bromophenyl)heptan-1-amine
CID 62602381
1-(3-bromophenyl)hexan-1-amine
CID 62602572
1-(2-fluorophenyl)-1-octan-2-yloxybutan-2-amine
CID 63459546
1-(2-bromophenoxy)-1-(3-bromophenyl)butan-2-amine
CID 63460434
N-[1-(3-bromophenyl)ethyl]octan-2-amine
CID 43673255
1-butan-2-yloxy-1-(3-methoxyphenyl)butan-2-amine
CID 55018410
1-(4-bromo-2-methylphenoxy)-1-(3-bromophenyl)butan-2-amine
CID 63460868

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-1-octan-2-yloxybutan-2-amine?
The IUPAC name of 1-(3-bromophenyl)-1-octan-2-yloxybutan-2-amine (CID 63460821) is 1-(3-bromophenyl)-1-octan-2-yloxybutan-2-amine.
What is the SMILES notation for 1-(3-bromophenyl)-1-octan-2-yloxybutan-2-amine?
The canonical SMILES for 1-(3-bromophenyl)-1-octan-2-yloxybutan-2-amine is CCCCCCC(C)OC(c1cccc(Br)c1)C(N)CC.
What is the InChIKey of 1-(3-bromophenyl)-1-octan-2-yloxybutan-2-amine?
The InChIKey is INDVZGPUBKSQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30BrNO/c1-4-6-7-8-10-14(3)21-18(17(20)5-2)15-11-9-12-16(19)13-15/h9,11-14,17-18H,4-8,10,20H2,1-3H3.
What are the key properties of 1-(3-bromophenyl)-1-octan-2-yloxybutan-2-amine?
1-(3-bromophenyl)-1-octan-2-yloxybutan-2-amine has a molecular weight of 356.35 g/mol, XLogP of 5.60, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-1-octan-2-yloxybutan-2-amine is sourced from PubChem (CID 63460821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).