N-[2-(3-bromophenyl)-1-(4-methoxyoxan-4-yl)ethyl]propan-1-amine

C17H26BrNO2 — CID 116765144

IUPACN-[2-(3-bromophenyl)-1-(4-methoxyoxan-4-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1cccc(Br)c1)C1(OC)CCOCC1
InChIInChI=1S/C17H26BrNO2/c1-3-9-19-16(13-14-5-4-6-15(18)12-14)17(20-2)7-10-21-11-8-17/h4-6,12,16,19H,3,7-11,13H2,1-2H3
InChIKeyLBVSAYUUMBBDHS-UHFFFAOYSA-N
MW356.30 g/mol
LogP3.56
Rot. Bonds7

About N-[2-(3-bromophenyl)-1-(4-methoxyoxan-4-yl)ethyl]propan-1-amine

N-[2-(3-bromophenyl)-1-(4-methoxyoxan-4-yl)ethyl]propan-1-amine (PubChem CID 116765144) has the molecular formula C17H26BrNO2 and a molecular weight of 356.30 g/mol. Its IUPAC name is N-[2-(3-bromophenyl)-1-(4-methoxyoxan-4-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(3-bromophenyl)-1-(4-methoxyoxan-4-yl)ethyl]propan-1-amine
PubChem CID116765144
Molecular FormulaC17H26BrNO2
Molecular Weight356.30 g/mol
Exact Mass355.11
IUPAC NameN-[2-(3-bromophenyl)-1-(4-methoxyoxan-4-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1cccc(Br)c1)C1(OC)CCOCC1
InChIInChI=1S/C17H26BrNO2/c1-3-9-19-16(13-14-5-4-6-15(18)12-14)17(20-2)7-10-21-11-8-17/h4-6,12,16,19H,3,7-11,13H2,1-2H3
InChIKeyLBVSAYUUMBBDHS-UHFFFAOYSA-N
XLogP3.56
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.30
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(3-bromophenyl)-1-(1-methoxycyclobutyl)ethyl]propan-1-amine
CID 116714808
N-[1-(4-methoxyoxan-4-yl)-2-(3-methylphenyl)ethyl]propan-1-amine
CID 116765216
N-[2-(3-chlorophenyl)-1-(4-methoxyoxan-4-yl)ethyl]propan-1-amine
CID 116765198
2-(3-bromophenyl)-1-(4-methoxyoxan-4-yl)-N-methylethanamine
CID 116764666
2-(3-bromophenyl)-N-ethyl-1-(1-methoxycyclopentyl)ethanamine
CID 104611298
2-(3-bromophenyl)-1-(4-ethoxyoxan-4-yl)-N-methylethanamine
CID 116765623
N-ethyl-1-(4-methoxyoxan-4-yl)-2-(3-methylphenyl)ethanamine
CID 116765029
2-(3-chlorophenyl)-N-ethyl-1-(4-methoxyoxan-4-yl)ethanamine
CID 116765000
N-[1-(1-methoxycyclobutyl)-2-(3-methoxyphenyl)ethyl]propan-1-amine
CID 116714829
N-[2-(3-chlorophenyl)-1-(1-methoxycyclohexyl)ethyl]propan-1-amine
CID 116763420
2-(3-bromophenyl)-1-(1-methoxycycloheptyl)-N-methylethanamine
CID 116770088
N-[1-(1-methoxycyclohexyl)-2-phenylethyl]propan-1-amine
CID 116763351

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromophenyl)-1-(4-methoxyoxan-4-yl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(3-bromophenyl)-1-(4-methoxyoxan-4-yl)ethyl]propan-1-amine (CID 116765144) is N-[2-(3-bromophenyl)-1-(4-methoxyoxan-4-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(3-bromophenyl)-1-(4-methoxyoxan-4-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(3-bromophenyl)-1-(4-methoxyoxan-4-yl)ethyl]propan-1-amine is CCCNC(Cc1cccc(Br)c1)C1(OC)CCOCC1.
What is the InChIKey of N-[2-(3-bromophenyl)-1-(4-methoxyoxan-4-yl)ethyl]propan-1-amine?
The InChIKey is LBVSAYUUMBBDHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrNO2/c1-3-9-19-16(13-14-5-4-6-15(18)12-14)17(20-2)7-10-21-11-8-17/h4-6,12,16,19H,3,7-11,13H2,1-2H3.
What are the key properties of N-[2-(3-bromophenyl)-1-(4-methoxyoxan-4-yl)ethyl]propan-1-amine?
N-[2-(3-bromophenyl)-1-(4-methoxyoxan-4-yl)ethyl]propan-1-amine has a molecular weight of 356.30 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromophenyl)-1-(4-methoxyoxan-4-yl)ethyl]propan-1-amine is sourced from PubChem (CID 116765144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).