(1S)-3-[(1R,2R)-1-(4-bromo-3-methoxyphenoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]cycloheptan-1-amine

C24H30BrNO2 — CID 143950608

IUPAC(1S)-3-[(1R,2R)-1-(4-bromo-3-methoxyphenoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]cycloheptan-1-amine
SMILESCOc1cc(O[C@H]2c3ccccc3CC[C@@H]2C2CCCC[C@H](N)C2)ccc1Br
InChIInChI=1S/C24H30BrNO2/c1-27-23-15-19(11-13-22(23)25)28-24-20-9-5-3-6-16(20)10-12-21(24)17-7-2-4-8-18(26)14-17/h3,5-6,9,11,13,15,17-18,21,24H,2,4,7-8,10,12,14,26H2,1H3/t17?,18-,21+,24-/m0/s1
InChIKeyBBMQKHNTKVKLAO-KVAJZNIESA-N
MW444.41 g/mol
LogP6.05
Rot. Bonds4

About (1S)-3-[(1R,2R)-1-(4-bromo-3-methoxyphenoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]cycloheptan-1-amine

(1S)-3-[(1R,2R)-1-(4-bromo-3-methoxyphenoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]cycloheptan-1-amine (PubChem CID 143950608) has the molecular formula C24H30BrNO2 and a molecular weight of 444.41 g/mol. Its IUPAC name is (1S)-3-[(1R,2R)-1-(4-bromo-3-methoxyphenoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]cycloheptan-1-amine.

Molecular Properties

Compound Name(1S)-3-[(1R,2R)-1-(4-bromo-3-methoxyphenoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]cycloheptan-1-amine
PubChem CID143950608
Molecular FormulaC24H30BrNO2
Molecular Weight444.41 g/mol
Exact Mass443.15
IUPAC Name(1S)-3-[(1R,2R)-1-(4-bromo-3-methoxyphenoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]cycloheptan-1-amine
SMILESCOc1cc(O[C@H]2c3ccccc3CC[C@@H]2C2CCCC[C@H](N)C2)ccc1Br
InChIInChI=1S/C24H30BrNO2/c1-27-23-15-19(11-13-22(23)25)28-24-20-9-5-3-6-16(20)10-12-21(24)17-7-2-4-8-18(26)14-17/h3,5-6,9,11,13,15,17-18,21,24H,2,4,7-8,10,12,14,26H2,1H3/t17?,18-,21+,24-/m0/s1
InChIKeyBBMQKHNTKVKLAO-KVAJZNIESA-N
XLogP6.05
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.41
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S)-3-[(1R,2R)-1-(4-bromo-3-methoxyphenoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]cycloheptan-1-amine?
The IUPAC name of (1S)-3-[(1R,2R)-1-(4-bromo-3-methoxyphenoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]cycloheptan-1-amine (CID 143950608) is (1S)-3-[(1R,2R)-1-(4-bromo-3-methoxyphenoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]cycloheptan-1-amine.
What is the SMILES notation for (1S)-3-[(1R,2R)-1-(4-bromo-3-methoxyphenoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]cycloheptan-1-amine?
The canonical SMILES for (1S)-3-[(1R,2R)-1-(4-bromo-3-methoxyphenoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]cycloheptan-1-amine is COc1cc(O[C@H]2c3ccccc3CC[C@@H]2C2CCCC[C@H](N)C2)ccc1Br.
What is the InChIKey of (1S)-3-[(1R,2R)-1-(4-bromo-3-methoxyphenoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]cycloheptan-1-amine?
The InChIKey is BBMQKHNTKVKLAO-KVAJZNIESA-N. The full InChI is InChI=1S/C24H30BrNO2/c1-27-23-15-19(11-13-22(23)25)28-24-20-9-5-3-6-16(20)10-12-21(24)17-7-2-4-8-18(26)14-17/h3,5-6,9,11,13,15,17-18,21,24H,2,4,7-8,10,12,14,26H2,1H3/t17?,18-,21+,24-/m0/s1.
What are the key properties of (1S)-3-[(1R,2R)-1-(4-bromo-3-methoxyphenoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]cycloheptan-1-amine?
(1S)-3-[(1R,2R)-1-(4-bromo-3-methoxyphenoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]cycloheptan-1-amine has a molecular weight of 444.41 g/mol, XLogP of 6.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-[(1R,2R)-1-(4-bromo-3-methoxyphenoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]cycloheptan-1-amine is sourced from PubChem (CID 143950608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).