[(1S,2S)-2-(5-chloro-2-ethoxyphenyl)cyclopropyl]methanamine;hydrochloride

C12H17Cl2NO — CID 118733761

IUPAC[(1S,2S)-2-(5-chloro-2-ethoxyphenyl)cyclopropyl]methanamine;hydrochloride
SMILESCCOc1ccc(Cl)cc1[C@H]1C[C@@H]1CN.Cl
InChIInChI=1S/C12H16ClNO.ClH/c1-2-15-12-4-3-9(13)6-11(12)10-5-8(10)7-14;/h3-4,6,8,10H,2,5,7,14H2,1H3;1H/t8-,10+;/m1./s1
InChIKeyNBUQRQMERYFRAJ-SCYNACPDSA-N
MW262.18 g/mol
LogP3.22
Rot. Bonds4

About [(1S,2S)-2-(5-chloro-2-ethoxyphenyl)cyclopropyl]methanamine;hydrochloride

[(1S,2S)-2-(5-chloro-2-ethoxyphenyl)cyclopropyl]methanamine;hydrochloride (PubChem CID 118733761) has the molecular formula C12H17Cl2NO and a molecular weight of 262.18 g/mol. Its IUPAC name is [(1S,2S)-2-(5-chloro-2-ethoxyphenyl)cyclopropyl]methanamine;hydrochloride.

Molecular Properties

Compound Name[(1S,2S)-2-(5-chloro-2-ethoxyphenyl)cyclopropyl]methanamine;hydrochloride
PubChem CID118733761
Molecular FormulaC12H17Cl2NO
Molecular Weight262.18 g/mol
Exact Mass261.07
IUPAC Name[(1S,2S)-2-(5-chloro-2-ethoxyphenyl)cyclopropyl]methanamine;hydrochloride
SMILESCCOc1ccc(Cl)cc1[C@H]1C[C@@H]1CN.Cl
InChIInChI=1S/C12H16ClNO.ClH/c1-2-15-12-4-3-9(13)6-11(12)10-5-8(10)7-14;/h3-4,6,8,10H,2,5,7,14H2,1H3;1H/t8-,10+;/m1./s1
InChIKeyNBUQRQMERYFRAJ-SCYNACPDSA-N
XLogP3.22
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.18
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-(5-chloro-2-ethoxyphenyl)cyclopropyl]methanamine;hydrochloride?
The IUPAC name of [(1S,2S)-2-(5-chloro-2-ethoxyphenyl)cyclopropyl]methanamine;hydrochloride (CID 118733761) is [(1S,2S)-2-(5-chloro-2-ethoxyphenyl)cyclopropyl]methanamine;hydrochloride.
What is the SMILES notation for [(1S,2S)-2-(5-chloro-2-ethoxyphenyl)cyclopropyl]methanamine;hydrochloride?
The canonical SMILES for [(1S,2S)-2-(5-chloro-2-ethoxyphenyl)cyclopropyl]methanamine;hydrochloride is CCOc1ccc(Cl)cc1[C@H]1C[C@@H]1CN.Cl.
What is the InChIKey of [(1S,2S)-2-(5-chloro-2-ethoxyphenyl)cyclopropyl]methanamine;hydrochloride?
The InChIKey is NBUQRQMERYFRAJ-SCYNACPDSA-N. The full InChI is InChI=1S/C12H16ClNO.ClH/c1-2-15-12-4-3-9(13)6-11(12)10-5-8(10)7-14;/h3-4,6,8,10H,2,5,7,14H2,1H3;1H/t8-,10+;/m1./s1.
What are the key properties of [(1S,2S)-2-(5-chloro-2-ethoxyphenyl)cyclopropyl]methanamine;hydrochloride?
[(1S,2S)-2-(5-chloro-2-ethoxyphenyl)cyclopropyl]methanamine;hydrochloride has a molecular weight of 262.18 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-(5-chloro-2-ethoxyphenyl)cyclopropyl]methanamine;hydrochloride is sourced from PubChem (CID 118733761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).