1-(3-bromophenyl)-N-(2-but-3-enoxyethyl)propan-1-amine

C15H22BrNO — CID 113349211

IUPAC1-(3-bromophenyl)-N-(2-but-3-enoxyethyl)propan-1-amine
SMILESC=CCCOCCNC(CC)c1cccc(Br)c1
InChIInChI=1S/C15H22BrNO/c1-3-5-10-18-11-9-17-15(4-2)13-7-6-8-14(16)12-13/h3,6-8,12,15,17H,1,4-5,9-11H2,2H3
InChIKeyTYLVMSSCVJXLTJ-UHFFFAOYSA-N
MW312.25 g/mol
LogP4.08
Rot. Bonds9

About 1-(3-bromophenyl)-N-(2-but-3-enoxyethyl)propan-1-amine

1-(3-bromophenyl)-N-(2-but-3-enoxyethyl)propan-1-amine (PubChem CID 113349211) has the molecular formula C15H22BrNO and a molecular weight of 312.25 g/mol. Its IUPAC name is 1-(3-bromophenyl)-N-(2-but-3-enoxyethyl)propan-1-amine.

Molecular Properties

Compound Name1-(3-bromophenyl)-N-(2-but-3-enoxyethyl)propan-1-amine
PubChem CID113349211
Molecular FormulaC15H22BrNO
Molecular Weight312.25 g/mol
Exact Mass311.09
IUPAC Name1-(3-bromophenyl)-N-(2-but-3-enoxyethyl)propan-1-amine
SMILESC=CCCOCCNC(CC)c1cccc(Br)c1
InChIInChI=1S/C15H22BrNO/c1-3-5-10-18-11-9-17-15(4-2)13-7-6-8-14(16)12-13/h3,6-8,12,15,17H,1,4-5,9-11H2,2H3
InChIKeyTYLVMSSCVJXLTJ-UHFFFAOYSA-N
XLogP4.08
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 54.08
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'}

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Related Compounds

N-(2-but-3-enoxyethyl)-1-(3-nitrophenyl)propan-1-amine
CID 103905065
1-(3-bromophenyl)-N-[2-(2,2-difluoroethoxy)ethyl]propan-1-amine
CID 103082647
4-bromo-2-[1-(2-but-3-enoxyethylamino)propyl]phenol
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1-(3-bromophenyl)-N-[3-(2-methoxyethoxy)propyl]propan-1-amine
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1-(3-bromophenyl)-N-(2-ethylsulfinylethyl)propan-1-amine
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1-(3-bromophenyl)-N-(2-phenylethyl)propan-1-amine
CID 43761869
N-[2-[1-(3-bromophenyl)propylamino]ethyl]-2-methylpropanamide
CID 43767682
N-[1-(3-bromophenyl)propyl]but-2-yn-1-amine
CID 115897043
N-[1-(3-bromophenyl)propyl]-3-methylbut-2-en-1-amine
CID 106180252
1-(5-bromo-2-fluorophenyl)-N-(2-but-3-enoxyethyl)ethanamine
CID 113349199

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-N-(2-but-3-enoxyethyl)propan-1-amine?
The IUPAC name of 1-(3-bromophenyl)-N-(2-but-3-enoxyethyl)propan-1-amine (CID 113349211) is 1-(3-bromophenyl)-N-(2-but-3-enoxyethyl)propan-1-amine.
What is the SMILES notation for 1-(3-bromophenyl)-N-(2-but-3-enoxyethyl)propan-1-amine?
The canonical SMILES for 1-(3-bromophenyl)-N-(2-but-3-enoxyethyl)propan-1-amine is C=CCCOCCNC(CC)c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-N-(2-but-3-enoxyethyl)propan-1-amine?
The InChIKey is TYLVMSSCVJXLTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO/c1-3-5-10-18-11-9-17-15(4-2)13-7-6-8-14(16)12-13/h3,6-8,12,15,17H,1,4-5,9-11H2,2H3.
What are the key properties of 1-(3-bromophenyl)-N-(2-but-3-enoxyethyl)propan-1-amine?
1-(3-bromophenyl)-N-(2-but-3-enoxyethyl)propan-1-amine has a molecular weight of 312.25 g/mol, XLogP of 4.08, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-N-(2-but-3-enoxyethyl)propan-1-amine is sourced from PubChem (CID 113349211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).