N-[1-(5-bromofuran-2-yl)ethyl]-1-(4-methylphenyl)propan-1-amine

C16H20BrNO — CID 104652485

IUPACN-[1-(5-bromofuran-2-yl)ethyl]-1-(4-methylphenyl)propan-1-amine
SMILESCCC(NC(C)c1ccc(Br)o1)c1ccc(C)cc1
InChIInChI=1S/C16H20BrNO/c1-4-14(13-7-5-11(2)6-8-13)18-12(3)15-9-10-16(17)19-15/h5-10,12,14,18H,4H2,1-3H3
InChIKeyDATPCBVFBQDBLQ-UHFFFAOYSA-N
MW322.25 g/mol
LogP5.15
Rot. Bonds5

About N-[1-(5-bromofuran-2-yl)ethyl]-1-(4-methylphenyl)propan-1-amine

N-[1-(5-bromofuran-2-yl)ethyl]-1-(4-methylphenyl)propan-1-amine (PubChem CID 104652485) has the molecular formula C16H20BrNO and a molecular weight of 322.25 g/mol. Its IUPAC name is N-[1-(5-bromofuran-2-yl)ethyl]-1-(4-methylphenyl)propan-1-amine.

Molecular Properties

Compound NameN-[1-(5-bromofuran-2-yl)ethyl]-1-(4-methylphenyl)propan-1-amine
PubChem CID104652485
Molecular FormulaC16H20BrNO
Molecular Weight322.25 g/mol
Exact Mass321.07
IUPAC NameN-[1-(5-bromofuran-2-yl)ethyl]-1-(4-methylphenyl)propan-1-amine
SMILESCCC(NC(C)c1ccc(Br)o1)c1ccc(C)cc1
InChIInChI=1S/C16H20BrNO/c1-4-14(13-7-5-11(2)6-8-13)18-12(3)15-9-10-16(17)19-15/h5-10,12,14,18H,4H2,1-3H3
InChIKeyDATPCBVFBQDBLQ-UHFFFAOYSA-N
XLogP5.15
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.25
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-methylphenyl)-N-[(1R)-1-phenylethyl]propan-1-amine
CID 81351883
(2S)-2-[1-(5-bromofuran-2-yl)ethylamino]butan-1-ol
CID 104980490
N-[1-(5-bromofuran-2-yl)ethyl]pentan-2-amine
CID 104652004
4-[1-[[(1S)-1-(4-methylphenyl)ethyl]amino]propyl]phenol
CID 81349500
1-(4-fluorophenyl)-N-[1-(4-methylphenyl)ethyl]propan-1-amine
CID 60946165
1-(4-methylphenyl)-N-[(1S)-1-pyridin-4-ylethyl]propan-1-amine
CID 81405927
N-[1-(5-bromofuran-2-yl)ethyl]hexan-2-amine
CID 104652943
N-[1-(5-bromofuran-2-yl)propyl]hydroxylamine
CID 130151575
1-(4-methylphenyl)-N-[(1S)-1-thiophen-2-ylethyl]propan-1-amine
CID 81398298
1-(4-methylphenyl)-N-(1-thiophen-2-ylethyl)propan-1-amine
CID 43206039
(2S)-2-[[(1S)-1-(4-methylphenyl)propyl]amino]propan-1-ol
CID 93082647
1-(4-methylphenyl)-N-[1-(3-methylpyrazin-2-yl)ethyl]propan-1-amine
CID 102612282

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-bromofuran-2-yl)ethyl]-1-(4-methylphenyl)propan-1-amine?
The IUPAC name of N-[1-(5-bromofuran-2-yl)ethyl]-1-(4-methylphenyl)propan-1-amine (CID 104652485) is N-[1-(5-bromofuran-2-yl)ethyl]-1-(4-methylphenyl)propan-1-amine.
What is the SMILES notation for N-[1-(5-bromofuran-2-yl)ethyl]-1-(4-methylphenyl)propan-1-amine?
The canonical SMILES for N-[1-(5-bromofuran-2-yl)ethyl]-1-(4-methylphenyl)propan-1-amine is CCC(NC(C)c1ccc(Br)o1)c1ccc(C)cc1.
What is the InChIKey of N-[1-(5-bromofuran-2-yl)ethyl]-1-(4-methylphenyl)propan-1-amine?
The InChIKey is DATPCBVFBQDBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO/c1-4-14(13-7-5-11(2)6-8-13)18-12(3)15-9-10-16(17)19-15/h5-10,12,14,18H,4H2,1-3H3.
What are the key properties of N-[1-(5-bromofuran-2-yl)ethyl]-1-(4-methylphenyl)propan-1-amine?
N-[1-(5-bromofuran-2-yl)ethyl]-1-(4-methylphenyl)propan-1-amine has a molecular weight of 322.25 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-bromofuran-2-yl)ethyl]-1-(4-methylphenyl)propan-1-amine is sourced from PubChem (CID 104652485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).