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

C17H28BrNO — CID 63475192

IUPACN-[2-(3-bromophenyl)-2-hexoxyethyl]propan-1-amine
SMILESCCCCCCOC(CNCCC)c1cccc(Br)c1
InChIInChI=1S/C17H28BrNO/c1-3-5-6-7-12-20-17(14-19-11-4-2)15-9-8-10-16(18)13-15/h8-10,13,17,19H,3-7,11-12,14H2,1-2H3
InChIKeyPXHGUVPJLDGDKU-UHFFFAOYSA-N
MW342.32 g/mol
LogP5.09
Rot. Bonds11

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

N-[2-(3-bromophenyl)-2-hexoxyethyl]propan-1-amine (PubChem CID 63475192) has the molecular formula C17H28BrNO and a molecular weight of 342.32 g/mol. Its IUPAC name is N-[2-(3-bromophenyl)-2-hexoxyethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(3-bromophenyl)-2-hexoxyethyl]propan-1-amine
PubChem CID63475192
Molecular FormulaC17H28BrNO
Molecular Weight342.32 g/mol
Exact Mass341.14
IUPAC NameN-[2-(3-bromophenyl)-2-hexoxyethyl]propan-1-amine
SMILESCCCCCCOC(CNCCC)c1cccc(Br)c1
InChIInChI=1S/C17H28BrNO/c1-3-5-6-7-12-20-17(14-19-11-4-2)15-9-8-10-16(18)13-15/h8-10,13,17,19H,3-7,11-12,14H2,1-2H3
InChIKeyPXHGUVPJLDGDKU-UHFFFAOYSA-N
XLogP5.09
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.32
LogP ≤ 55.09
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-bromo-3-(2-bromo-1-heptoxyethyl)benzene
CID 63474762
N-[2-(3-methoxyphenyl)-2-pentoxyethyl]propan-1-amine
CID 62109389
2-(3-bromophenyl)-2-butoxy-N-methylethanamine
CID 62107473
N-[2-(3-bromophenyl)-2-butan-2-yloxyethyl]propan-1-amine
CID 55036561
2-(3-chlorophenyl)-N-ethyl-2-octoxyethanamine
CID 63474835
2-(3-bromophenyl)-N-propylbutan-1-amine
CID 79443196
1-(3-bromophenyl)-1-octoxybutan-2-amine
CID 63459741
2-(4-bromophenyl)-N-methyl-2-octoxyethanamine
CID 63476270
2-hexoxy-N-methyl-2-phenylethanamine
CID 55036294
2-hexoxy-2-(3-methoxyphenyl)-N-methylethanamine
CID 55036389
1-bromo-3-[2-bromo-1-(2-butoxyethoxy)ethyl]benzene
CID 62107616
1-(3-bromophenyl)-2-(3-butoxypropylamino)ethanol
CID 115578408

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromophenyl)-2-hexoxyethyl]propan-1-amine?
The IUPAC name of N-[2-(3-bromophenyl)-2-hexoxyethyl]propan-1-amine (CID 63475192) is N-[2-(3-bromophenyl)-2-hexoxyethyl]propan-1-amine.
What is the SMILES notation for N-[2-(3-bromophenyl)-2-hexoxyethyl]propan-1-amine?
The canonical SMILES for N-[2-(3-bromophenyl)-2-hexoxyethyl]propan-1-amine is CCCCCCOC(CNCCC)c1cccc(Br)c1.
What is the InChIKey of N-[2-(3-bromophenyl)-2-hexoxyethyl]propan-1-amine?
The InChIKey is PXHGUVPJLDGDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BrNO/c1-3-5-6-7-12-20-17(14-19-11-4-2)15-9-8-10-16(18)13-15/h8-10,13,17,19H,3-7,11-12,14H2,1-2H3.
What are the key properties of N-[2-(3-bromophenyl)-2-hexoxyethyl]propan-1-amine?
N-[2-(3-bromophenyl)-2-hexoxyethyl]propan-1-amine has a molecular weight of 342.32 g/mol, XLogP of 5.09, 11 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-hexoxyethyl]propan-1-amine is sourced from PubChem (CID 63475192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).