N-[(1R)-1-(3-bromophenyl)ethyl]-4-methoxybutan-1-amine

C13H20BrNO — CID 104647522

IUPACN-[(1R)-1-(3-bromophenyl)ethyl]-4-methoxybutan-1-amine
SMILESCOCCCCN[C@H](C)c1cccc(Br)c1
InChIInChI=1S/C13H20BrNO/c1-11(15-8-3-4-9-16-2)12-6-5-7-13(14)10-12/h5-7,10-11,15H,3-4,8-9H2,1-2H3/t11-/m1/s1
InChIKeyDLRXUKZKNDODIO-LLVKDONJSA-N
MW286.21 g/mol
LogP3.53
Rot. Bonds7

About N-[(1R)-1-(3-bromophenyl)ethyl]-4-methoxybutan-1-amine

N-[(1R)-1-(3-bromophenyl)ethyl]-4-methoxybutan-1-amine (PubChem CID 104647522) has the molecular formula C13H20BrNO and a molecular weight of 286.21 g/mol. Its IUPAC name is N-[(1R)-1-(3-bromophenyl)ethyl]-4-methoxybutan-1-amine.

Molecular Properties

Compound NameN-[(1R)-1-(3-bromophenyl)ethyl]-4-methoxybutan-1-amine
PubChem CID104647522
Molecular FormulaC13H20BrNO
Molecular Weight286.21 g/mol
Exact Mass285.07
IUPAC NameN-[(1R)-1-(3-bromophenyl)ethyl]-4-methoxybutan-1-amine
SMILESCOCCCCN[C@H](C)c1cccc(Br)c1
InChIInChI=1S/C13H20BrNO/c1-11(15-8-3-4-9-16-2)12-6-5-7-13(14)10-12/h5-7,10-11,15H,3-4,8-9H2,1-2H3/t11-/m1/s1
InChIKeyDLRXUKZKNDODIO-LLVKDONJSA-N
XLogP3.53
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 53.53
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

N-[(1R)-1-(3-bromophenyl)ethyl]-3-methoxypropan-1-amine
CID 28673434
1-(3-bromophenyl)-N-[2-(3-methoxypropoxy)ethyl]ethanamine
CID 103178663
(1R)-1-(3-bromophenyl)-N-[2-(2-methoxyethoxy)ethyl]ethanamine
CID 81382702
N-[1-(3-bromophenyl)ethyl]butan-1-amine
CID 43192396
N-[1-(3,4-dimethylphenyl)ethyl]-5-methoxypentan-1-amine
CID 103779839
3-methoxy-N-[(1S)-1-(3-methylphenyl)ethyl]propan-1-amine
CID 81360450
3-[1-(3-bromophenyl)ethylamino]-N-(2-methoxyethyl)propanamide
CID 115667940
4-[1-(3-bromophenyl)ethylamino]butanenitrile
CID 61021299
N-[1-(3-bromophenyl)ethyl]-3-methylbutan-1-amine
CID 43193038
N-[1-(3-bromophenyl)ethyl]-3-phenylpropan-1-amine
CID 43094769
N-[(1R)-1-(3-bromophenyl)ethyl]-4,4,4-trifluorobutan-1-amine
CID 115513834
(1R)-N-[2-(3-bromophenoxy)ethyl]-1-(3-bromophenyl)ethanamine
CID 81381208

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3-bromophenyl)ethyl]-4-methoxybutan-1-amine?
The IUPAC name of N-[(1R)-1-(3-bromophenyl)ethyl]-4-methoxybutan-1-amine (CID 104647522) is N-[(1R)-1-(3-bromophenyl)ethyl]-4-methoxybutan-1-amine.
What is the SMILES notation for N-[(1R)-1-(3-bromophenyl)ethyl]-4-methoxybutan-1-amine?
The canonical SMILES for N-[(1R)-1-(3-bromophenyl)ethyl]-4-methoxybutan-1-amine is COCCCCN[C@H](C)c1cccc(Br)c1.
What is the InChIKey of N-[(1R)-1-(3-bromophenyl)ethyl]-4-methoxybutan-1-amine?
The InChIKey is DLRXUKZKNDODIO-LLVKDONJSA-N. The full InChI is InChI=1S/C13H20BrNO/c1-11(15-8-3-4-9-16-2)12-6-5-7-13(14)10-12/h5-7,10-11,15H,3-4,8-9H2,1-2H3/t11-/m1/s1.
What are the key properties of N-[(1R)-1-(3-bromophenyl)ethyl]-4-methoxybutan-1-amine?
N-[(1R)-1-(3-bromophenyl)ethyl]-4-methoxybutan-1-amine has a molecular weight of 286.21 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(3-bromophenyl)ethyl]-4-methoxybutan-1-amine is sourced from PubChem (CID 104647522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).