N-[2-(3-bromophenyl)-2-butan-2-yloxyethyl]propan-1-amine

C15H24BrNO — CID 55036561

IUPACN-[2-(3-bromophenyl)-2-butan-2-yloxyethyl]propan-1-amine
SMILESCCCNCC(OC(C)CC)c1cccc(Br)c1
InChIInChI=1S/C15H24BrNO/c1-4-9-17-11-15(18-12(3)5-2)13-7-6-8-14(16)10-13/h6-8,10,12,15,17H,4-5,9,11H2,1-3H3
InChIKeyYMGQFYRNCQVYMH-UHFFFAOYSA-N
MW314.27 g/mol
LogP4.30
Rot. Bonds8

About N-[2-(3-bromophenyl)-2-butan-2-yloxyethyl]propan-1-amine

N-[2-(3-bromophenyl)-2-butan-2-yloxyethyl]propan-1-amine (PubChem CID 55036561) has the molecular formula C15H24BrNO and a molecular weight of 314.27 g/mol. Its IUPAC name is N-[2-(3-bromophenyl)-2-butan-2-yloxyethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(3-bromophenyl)-2-butan-2-yloxyethyl]propan-1-amine
PubChem CID55036561
Molecular FormulaC15H24BrNO
Molecular Weight314.27 g/mol
Exact Mass313.10
IUPAC NameN-[2-(3-bromophenyl)-2-butan-2-yloxyethyl]propan-1-amine
SMILESCCCNCC(OC(C)CC)c1cccc(Br)c1
InChIInChI=1S/C15H24BrNO/c1-4-9-17-11-15(18-12(3)5-2)13-7-6-8-14(16)10-13/h6-8,10,12,15,17H,4-5,9,11H2,1-3H3
InChIKeyYMGQFYRNCQVYMH-UHFFFAOYSA-N
XLogP4.30
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 54.30
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

2-(3-bromophenyl)-N-ethyl-2-propan-2-yloxyethanamine
CID 62108729
2-(3-bromophenyl)-N-propylbutan-1-amine
CID 79443196
N-[2-(3-bromophenyl)-2-hexoxyethyl]propan-1-amine
CID 63475192
N-[2-(1-ethoxypropan-2-yloxy)-2-(3-methylphenyl)ethyl]propan-1-amine
CID 103490209
N-[2-(3-chlorophenyl)-2-propan-2-yloxyethyl]propan-1-amine
CID 55036653
2-(3-bromophenyl)-N-ethyl-2-methoxyethanamine
CID 62107996
N-(2-phenyl-2-propan-2-yloxyethyl)propan-1-amine
CID 62108020
2-butan-2-yloxy-N-ethyl-2-phenylethanamine
CID 62108738
2-(3-bromophenyl)-4-(3-methylbutoxy)-N-propylbutan-1-amine
CID 79430248
2-(3-bromophenyl)-N-propyl-3-trimethylsilylpropan-1-amine
CID 106323813
N-[2-(3-bromophenyl)-2-cyclopropylethyl]propan-1-amine
CID 104819486
1-(3-bromophenyl)-1-butan-2-yloxybutan-2-amine
CID 55017913

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromophenyl)-2-butan-2-yloxyethyl]propan-1-amine?
The IUPAC name of N-[2-(3-bromophenyl)-2-butan-2-yloxyethyl]propan-1-amine (CID 55036561) is N-[2-(3-bromophenyl)-2-butan-2-yloxyethyl]propan-1-amine.
What is the SMILES notation for N-[2-(3-bromophenyl)-2-butan-2-yloxyethyl]propan-1-amine?
The canonical SMILES for N-[2-(3-bromophenyl)-2-butan-2-yloxyethyl]propan-1-amine is CCCNCC(OC(C)CC)c1cccc(Br)c1.
What is the InChIKey of N-[2-(3-bromophenyl)-2-butan-2-yloxyethyl]propan-1-amine?
The InChIKey is YMGQFYRNCQVYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrNO/c1-4-9-17-11-15(18-12(3)5-2)13-7-6-8-14(16)10-13/h6-8,10,12,15,17H,4-5,9,11H2,1-3H3.
What are the key properties of N-[2-(3-bromophenyl)-2-butan-2-yloxyethyl]propan-1-amine?
N-[2-(3-bromophenyl)-2-butan-2-yloxyethyl]propan-1-amine has a molecular weight of 314.27 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromophenyl)-2-butan-2-yloxyethyl]propan-1-amine is sourced from PubChem (CID 55036561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).