N-[1-(3-bromophenyl)ethyl]-3-methoxybutan-2-amine

C13H20BrNO — CID 115708263

IUPACN-[1-(3-bromophenyl)ethyl]-3-methoxybutan-2-amine
SMILESCOC(C)C(C)NC(C)c1cccc(Br)c1
InChIInChI=1S/C13H20BrNO/c1-9(11(3)16-4)15-10(2)12-6-5-7-13(14)8-12/h5-11,15H,1-4H3
InChIKeyZALUIXRTJXAFGU-UHFFFAOYSA-N
MW286.21 g/mol
LogP3.52
Rot. Bonds5

About N-[1-(3-bromophenyl)ethyl]-3-methoxybutan-2-amine

N-[1-(3-bromophenyl)ethyl]-3-methoxybutan-2-amine (PubChem CID 115708263) has the molecular formula C13H20BrNO and a molecular weight of 286.21 g/mol. Its IUPAC name is N-[1-(3-bromophenyl)ethyl]-3-methoxybutan-2-amine.

Molecular Properties

Compound NameN-[1-(3-bromophenyl)ethyl]-3-methoxybutan-2-amine
PubChem CID115708263
Molecular FormulaC13H20BrNO
Molecular Weight286.21 g/mol
Exact Mass285.07
IUPAC NameN-[1-(3-bromophenyl)ethyl]-3-methoxybutan-2-amine
SMILESCOC(C)C(C)NC(C)c1cccc(Br)c1
InChIInChI=1S/C13H20BrNO/c1-9(11(3)16-4)15-10(2)12-6-5-7-13(14)8-12/h5-11,15H,1-4H3
InChIKeyZALUIXRTJXAFGU-UHFFFAOYSA-N
XLogP3.52
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(3-fluorophenyl)ethyl]-3-methoxybutan-2-amine
CID 115704684
(1S)-N-[(1R)-1-(3-bromophenyl)ethyl]-1-(3-methoxyphenyl)ethanamine
CID 93318714
(1S)-N-[(1S)-1-(3-bromophenyl)ethyl]-1-(3-methoxyphenyl)ethanamine
CID 93318712
N-[(1R)-1-(3-bromophenyl)ethyl]-2,4-dimethylpentan-3-amine
CID 112743237
3-[1-(3-bromophenyl)ethylamino]-2-methylbutanoic acid
CID 79391958
N-[(1S)-1-(3-bromophenyl)ethyl]-1-(4-propan-2-ylphenyl)ethanamine
CID 81381061
N-[(1R)-1-(3-bromophenyl)ethyl]-1-(4-propan-2-ylphenyl)ethanamine
CID 81382148
N-[(1S)-1-(3-bromophenyl)ethyl]-1-methoxy-3-methylbutan-2-amine
CID 81382071
3-[1-[1-(3-bromophenyl)ethylamino]ethyl]phenol
CID 43673297
N-[(1R)-1-(3-bromophenyl)ethyl]-2-methoxy-1-phenylethanamine
CID 103464457
(1S)-N-[(1S)-1-(3-bromophenyl)ethyl]-1-cyclopropylethanamine
CID 93102752
N-[(1R)-1-(3-bromophenyl)ethyl]-5-methylhexan-2-amine
CID 81371675

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromophenyl)ethyl]-3-methoxybutan-2-amine?
The IUPAC name of N-[1-(3-bromophenyl)ethyl]-3-methoxybutan-2-amine (CID 115708263) is N-[1-(3-bromophenyl)ethyl]-3-methoxybutan-2-amine.
What is the SMILES notation for N-[1-(3-bromophenyl)ethyl]-3-methoxybutan-2-amine?
The canonical SMILES for N-[1-(3-bromophenyl)ethyl]-3-methoxybutan-2-amine is COC(C)C(C)NC(C)c1cccc(Br)c1.
What is the InChIKey of N-[1-(3-bromophenyl)ethyl]-3-methoxybutan-2-amine?
The InChIKey is ZALUIXRTJXAFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO/c1-9(11(3)16-4)15-10(2)12-6-5-7-13(14)8-12/h5-11,15H,1-4H3.
What are the key properties of N-[1-(3-bromophenyl)ethyl]-3-methoxybutan-2-amine?
N-[1-(3-bromophenyl)ethyl]-3-methoxybutan-2-amine has a molecular weight of 286.21 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromophenyl)ethyl]-3-methoxybutan-2-amine is sourced from PubChem (CID 115708263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).