N-[(1S)-1-(3-bromophenyl)ethyl]-1-methoxy-3-methylbutan-2-amine

C14H22BrNO — CID 81382071

IUPACN-[(1S)-1-(3-bromophenyl)ethyl]-1-methoxy-3-methylbutan-2-amine
SMILESCOCC(N[C@@H](C)c1cccc(Br)c1)C(C)C
InChIInChI=1S/C14H22BrNO/c1-10(2)14(9-17-4)16-11(3)12-6-5-7-13(15)8-12/h5-8,10-11,14,16H,9H2,1-4H3/t11-,14?/m0/s1
InChIKeyMYZXLVOVBJUUJI-ZSOXZCCMSA-N
MW300.24 g/mol
LogP3.77
Rot. Bonds6

About N-[(1S)-1-(3-bromophenyl)ethyl]-1-methoxy-3-methylbutan-2-amine

N-[(1S)-1-(3-bromophenyl)ethyl]-1-methoxy-3-methylbutan-2-amine (PubChem CID 81382071) has the molecular formula C14H22BrNO and a molecular weight of 300.24 g/mol. Its IUPAC name is N-[(1S)-1-(3-bromophenyl)ethyl]-1-methoxy-3-methylbutan-2-amine.

Molecular Properties

Compound NameN-[(1S)-1-(3-bromophenyl)ethyl]-1-methoxy-3-methylbutan-2-amine
PubChem CID81382071
Molecular FormulaC14H22BrNO
Molecular Weight300.24 g/mol
Exact Mass299.09
IUPAC NameN-[(1S)-1-(3-bromophenyl)ethyl]-1-methoxy-3-methylbutan-2-amine
SMILESCOCC(N[C@@H](C)c1cccc(Br)c1)C(C)C
InChIInChI=1S/C14H22BrNO/c1-10(2)14(9-17-4)16-11(3)12-6-5-7-13(15)8-12/h5-8,10-11,14,16H,9H2,1-4H3/t11-,14?/m0/s1
InChIKeyMYZXLVOVBJUUJI-ZSOXZCCMSA-N
XLogP3.77
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(3-fluorophenyl)ethyl]-1-methoxy-3-methylbutan-2-amine
CID 65047182
N-[(1R)-1-(3-bromophenyl)ethyl]-2-methoxy-1-phenylethanamine
CID 103464457
N-[3-[1-[(1-methoxy-3-methylbutan-2-yl)amino]ethyl]phenyl]acetamide
CID 65047227
N-[(1R)-1-(3-bromophenyl)ethyl]-2,4-dimethylpentan-3-amine
CID 112743237
1-[[(1S)-1-(3-bromophenyl)ethyl]amino]-3-methoxypropan-2-ol
CID 81381420
(1S)-N-[(1S)-1-(3-bromophenyl)ethyl]-1-(3-methoxyphenyl)ethanamine
CID 93318712
N-[1-(3-bromophenyl)ethyl]-3-methoxybutan-2-amine
CID 115708263
(1S)-N-[(1R)-1-(3-bromophenyl)ethyl]-1-(3-methoxyphenyl)ethanamine
CID 93318714
N-[(1R)-1-(3-bromophenyl)ethyl]-3-methoxypropan-1-amine
CID 28673434
N-[(1R)-1-(3-bromophenyl)ethyl]-4-methoxybutan-1-amine
CID 104647522
1-methoxy-3-methyl-N-[(1R)-1-pyridin-4-ylethyl]butan-2-amine
CID 81406317
5-[1-[(1-methoxy-3-methylbutan-2-yl)amino]ethyl]benzene-1,3-diol
CID 107706656

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-bromophenyl)ethyl]-1-methoxy-3-methylbutan-2-amine?
The IUPAC name of N-[(1S)-1-(3-bromophenyl)ethyl]-1-methoxy-3-methylbutan-2-amine (CID 81382071) is N-[(1S)-1-(3-bromophenyl)ethyl]-1-methoxy-3-methylbutan-2-amine.
What is the SMILES notation for N-[(1S)-1-(3-bromophenyl)ethyl]-1-methoxy-3-methylbutan-2-amine?
The canonical SMILES for N-[(1S)-1-(3-bromophenyl)ethyl]-1-methoxy-3-methylbutan-2-amine is COCC(N[C@@H](C)c1cccc(Br)c1)C(C)C.
What is the InChIKey of N-[(1S)-1-(3-bromophenyl)ethyl]-1-methoxy-3-methylbutan-2-amine?
The InChIKey is MYZXLVOVBJUUJI-ZSOXZCCMSA-N. The full InChI is InChI=1S/C14H22BrNO/c1-10(2)14(9-17-4)16-11(3)12-6-5-7-13(15)8-12/h5-8,10-11,14,16H,9H2,1-4H3/t11-,14?/m0/s1.
What are the key properties of N-[(1S)-1-(3-bromophenyl)ethyl]-1-methoxy-3-methylbutan-2-amine?
N-[(1S)-1-(3-bromophenyl)ethyl]-1-methoxy-3-methylbutan-2-amine has a molecular weight of 300.24 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-bromophenyl)ethyl]-1-methoxy-3-methylbutan-2-amine is sourced from PubChem (CID 81382071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).