cis-(1S,3S)-3-(4-bromo-2-methoxyphenyl)-2,2-dimethylcyclopropan-1-amine

C12H16BrNO — CID 178198119

IUPACcis-(1S,3S)-3-(4-bromo-2-methoxyphenyl)-2,2-dimethylcyclopropan-1-amine
SMILESCOc1cc(Br)ccc1[C@H]1[C@H](N)C1(C)C
InChIInChI=1S/C12H16BrNO/c1-12(2)10(11(12)14)8-5-4-7(13)6-9(8)15-3/h4-6,10-11H,14H2,1-3H3/t10-,11-/m0/s1
InChIKeyQHPLYYGRLDJLFY-QWRGUYRKSA-N
MW270.17 g/mol
LogP2.91
Rot. Bonds2

About cis-(1S,3S)-3-(4-bromo-2-methoxyphenyl)-2,2-dimethylcyclopropan-1-amine

cis-(1S,3S)-3-(4-bromo-2-methoxyphenyl)-2,2-dimethylcyclopropan-1-amine (PubChem CID 178198119) has the molecular formula C12H16BrNO and a molecular weight of 270.17 g/mol. Its IUPAC name is cis-(1S,3S)-3-(4-bromo-2-methoxyphenyl)-2,2-dimethylcyclopropan-1-amine.

Molecular Properties

Compound Namecis-(1S,3S)-3-(4-bromo-2-methoxyphenyl)-2,2-dimethylcyclopropan-1-amine
PubChem CID178198119
Molecular FormulaC12H16BrNO
Molecular Weight270.17 g/mol
Exact Mass269.04
IUPAC Namecis-(1S,3S)-3-(4-bromo-2-methoxyphenyl)-2,2-dimethylcyclopropan-1-amine
SMILESCOc1cc(Br)ccc1[C@H]1[C@H](N)C1(C)C
InChIInChI=1S/C12H16BrNO/c1-12(2)10(11(12)14)8-5-4-7(13)6-9(8)15-3/h4-6,10-11H,14H2,1-3H3/t10-,11-/m0/s1
InChIKeyQHPLYYGRLDJLFY-QWRGUYRKSA-N
XLogP2.91
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.17
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(1S,3S)-3-amino-2,2-dimethylcyclopropyl]-4-bromo-6-methoxyphenol
CID 178197131
cis-(1R,3R)-3-(4-bromo-2-chlorophenyl)-2,2-dimethylcyclopropan-1-amine
CID 178197065
cis-(1S,3S)-3-(2,5-dimethoxyphenyl)-2,2-dimethylcyclopropan-1-amine
CID 178197757
[(1S,3S)-3-(2,4-dimethoxyphenyl)-2,2-dimethylcyclopropyl]methanamine
CID 178197960
2-[(1S,3S)-3-amino-2,2-dimethylcyclopropyl]-4-methoxyphenol
CID 178197138
2-(5-bromo-2-methoxyphenyl)aziridine
CID 82473824
4-bromo-2-(2,5-dibromo-4-methoxyphenoxy)aniline
CID 79415483
4-bromo-2-methoxy-1-phenylbenzene
CID 18379655
N-(4-bromo-2-methoxyphenyl)-2-hydrazinyl-2-oxoacetamide
CID 19845044
1-N-(5-bromo-2-methoxyphenyl)-1-N-methylcyclopentane-1,2-diamine
CID 115117243
(3R)-3-(4-bromo-2-methoxyphenyl)morpholine;hydrochloride
CID 171192624
(4R)-7-bromo-2-(5-bromo-2-methoxyphenyl)-3,4-dihydro-2H-chromen-4-amine
CID 104945420

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3S)-3-(4-bromo-2-methoxyphenyl)-2,2-dimethylcyclopropan-1-amine?
The IUPAC name of cis-(1S,3S)-3-(4-bromo-2-methoxyphenyl)-2,2-dimethylcyclopropan-1-amine (CID 178198119) is cis-(1S,3S)-3-(4-bromo-2-methoxyphenyl)-2,2-dimethylcyclopropan-1-amine.
What is the SMILES notation for cis-(1S,3S)-3-(4-bromo-2-methoxyphenyl)-2,2-dimethylcyclopropan-1-amine?
The canonical SMILES for cis-(1S,3S)-3-(4-bromo-2-methoxyphenyl)-2,2-dimethylcyclopropan-1-amine is COc1cc(Br)ccc1[C@H]1[C@H](N)C1(C)C.
What is the InChIKey of cis-(1S,3S)-3-(4-bromo-2-methoxyphenyl)-2,2-dimethylcyclopropan-1-amine?
The InChIKey is QHPLYYGRLDJLFY-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H16BrNO/c1-12(2)10(11(12)14)8-5-4-7(13)6-9(8)15-3/h4-6,10-11H,14H2,1-3H3/t10-,11-/m0/s1.
What are the key properties of cis-(1S,3S)-3-(4-bromo-2-methoxyphenyl)-2,2-dimethylcyclopropan-1-amine?
cis-(1S,3S)-3-(4-bromo-2-methoxyphenyl)-2,2-dimethylcyclopropan-1-amine has a molecular weight of 270.17 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3S)-3-(4-bromo-2-methoxyphenyl)-2,2-dimethylcyclopropan-1-amine is sourced from PubChem (CID 178198119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).