(2S)-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]butan-2-amine

C13H20BrNO2 — CID 40726497

IUPAC(2S)-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]butan-2-amine
SMILESCC[C@H](C)NCc1cc(Br)c(OC)c(OC)c1
InChIInChI=1S/C13H20BrNO2/c1-5-9(2)15-8-10-6-11(14)13(17-4)12(7-10)16-3/h6-7,9,15H,5,8H2,1-4H3/t9-/m0/s1
InChIKeyGPFTWELMAUCNTD-VIFPVBQESA-N
MW302.21 g/mol
LogP3.35
Rot. Bonds6

About (2S)-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]butan-2-amine

(2S)-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]butan-2-amine (PubChem CID 40726497) has the molecular formula C13H20BrNO2 and a molecular weight of 302.21 g/mol. Its IUPAC name is (2S)-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]butan-2-amine.

Molecular Properties

Compound Name(2S)-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]butan-2-amine
PubChem CID40726497
Molecular FormulaC13H20BrNO2
Molecular Weight302.21 g/mol
Exact Mass301.07
IUPAC Name(2S)-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]butan-2-amine
SMILESCC[C@H](C)NCc1cc(Br)c(OC)c(OC)c1
InChIInChI=1S/C13H20BrNO2/c1-5-9(2)15-8-10-6-11(14)13(17-4)12(7-10)16-3/h6-7,9,15H,5,8H2,1-4H3/t9-/m0/s1
InChIKeyGPFTWELMAUCNTD-VIFPVBQESA-N
XLogP3.35
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.21
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-methylpentan-2-amine
CID 61463534
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]octan-2-amine
CID 43220769
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-4,4,4-trifluorobutan-2-amine
CID 103901641
(2S)-2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]butan-1-ol
CID 40726282
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]butan-2-amine;hydrochloride
CID 17292333
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-ethoxy-3-methylbutan-2-amine
CID 103271022
(2S)-N-[[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]butan-2-amine
CID 51991300
(2S)-N-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-2-amine
CID 51991371
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-thiophen-3-ylpropan-2-amine
CID 61221739
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211278
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-2-amine;hydrochloride
CID 17291377
(2R)-N-[(3,5-dibromo-4-propoxyphenyl)methyl]butan-2-amine
CID 29223251

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]butan-2-amine?
The IUPAC name of (2S)-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]butan-2-amine (CID 40726497) is (2S)-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]butan-2-amine.
What is the SMILES notation for (2S)-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]butan-2-amine?
The canonical SMILES for (2S)-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]butan-2-amine is CC[C@H](C)NCc1cc(Br)c(OC)c(OC)c1.
What is the InChIKey of (2S)-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]butan-2-amine?
The InChIKey is GPFTWELMAUCNTD-VIFPVBQESA-N. The full InChI is InChI=1S/C13H20BrNO2/c1-5-9(2)15-8-10-6-11(14)13(17-4)12(7-10)16-3/h6-7,9,15H,5,8H2,1-4H3/t9-/m0/s1.
What are the key properties of (2S)-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]butan-2-amine?
(2S)-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]butan-2-amine has a molecular weight of 302.21 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]butan-2-amine is sourced from PubChem (CID 40726497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).