(1S)-1-[5-chloro-2-[(3,4-dimethylphenyl)methoxy]phenyl]ethanamine

C17H20ClNO — CID 78932855

IUPAC(1S)-1-[5-chloro-2-[(3,4-dimethylphenyl)methoxy]phenyl]ethanamine
SMILESCc1ccc(COc2ccc(Cl)cc2[C@H](C)N)cc1C
InChIInChI=1S/C17H20ClNO/c1-11-4-5-14(8-12(11)2)10-20-17-7-6-15(18)9-16(17)13(3)19/h4-9,13H,10,19H2,1-3H3/t13-/m0/s1
InChIKeyDCCYKMHDUFEWJA-ZDUSSCGKSA-N
MW289.81 g/mol
LogP4.56
Rot. Bonds4

About (1S)-1-[5-chloro-2-[(3,4-dimethylphenyl)methoxy]phenyl]ethanamine

(1S)-1-[5-chloro-2-[(3,4-dimethylphenyl)methoxy]phenyl]ethanamine (PubChem CID 78932855) has the molecular formula C17H20ClNO and a molecular weight of 289.81 g/mol. Its IUPAC name is (1S)-1-[5-chloro-2-[(3,4-dimethylphenyl)methoxy]phenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[5-chloro-2-[(3,4-dimethylphenyl)methoxy]phenyl]ethanamine
PubChem CID78932855
Molecular FormulaC17H20ClNO
Molecular Weight289.81 g/mol
Exact Mass289.12
IUPAC Name(1S)-1-[5-chloro-2-[(3,4-dimethylphenyl)methoxy]phenyl]ethanamine
SMILESCc1ccc(COc2ccc(Cl)cc2[C@H](C)N)cc1C
InChIInChI=1S/C17H20ClNO/c1-11-4-5-14(8-12(11)2)10-20-17-7-6-15(18)9-16(17)13(3)19/h4-9,13H,10,19H2,1-3H3/t13-/m0/s1
InChIKeyDCCYKMHDUFEWJA-ZDUSSCGKSA-N
XLogP4.56
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.81
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[5-chloro-2-[(3,4-dichlorophenyl)methoxy]phenyl]ethanamine
CID 63499414
1-[5-chloro-2-[(4-ethylphenyl)methoxy]phenyl]ethanamine
CID 62073872
1-[5-chloro-2-[(4-chloro-3-fluorophenyl)methoxy]phenyl]ethanamine
CID 107879124
(1S)-1-[2-[(3-bromophenyl)methoxy]-5-chlorophenyl]ethanamine
CID 78932662
(1S)-1-[5-chloro-2-[(2-methylphenyl)methoxy]phenyl]ethanamine
CID 63366646
(1R)-1-[5-chloro-2-[(5-methyl-3-pyridinyl)methoxy]phenyl]ethanamine
CID 102880442
(1S)-1-[2-[(3-chloro-4-fluorophenyl)methoxy]-5-methylphenyl]ethanamine
CID 103037859
(1S)-1-[2-[(3,4-dimethylphenyl)methoxy]-4-methylphenyl]ethanamine
CID 63650101
(1R)-1-[2-[(3,4-dimethylphenyl)methoxy]-4-methylphenyl]ethanamine
CID 78946962
1-[5-chloro-2-[(2,5-dichlorophenyl)methoxy]phenyl]ethanamine
CID 65318702
(1R)-1-[5-chloro-2-[(2,5-difluorophenyl)methoxy]phenyl]ethanamine
CID 78933101
(1S)-1-[5-chloro-2-[(2,6-dichlorophenyl)methoxy]phenyl]ethanamine
CID 63485360

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-chloro-2-[(3,4-dimethylphenyl)methoxy]phenyl]ethanamine?
The IUPAC name of (1S)-1-[5-chloro-2-[(3,4-dimethylphenyl)methoxy]phenyl]ethanamine (CID 78932855) is (1S)-1-[5-chloro-2-[(3,4-dimethylphenyl)methoxy]phenyl]ethanamine.
What is the SMILES notation for (1S)-1-[5-chloro-2-[(3,4-dimethylphenyl)methoxy]phenyl]ethanamine?
The canonical SMILES for (1S)-1-[5-chloro-2-[(3,4-dimethylphenyl)methoxy]phenyl]ethanamine is Cc1ccc(COc2ccc(Cl)cc2[C@H](C)N)cc1C.
What is the InChIKey of (1S)-1-[5-chloro-2-[(3,4-dimethylphenyl)methoxy]phenyl]ethanamine?
The InChIKey is DCCYKMHDUFEWJA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H20ClNO/c1-11-4-5-14(8-12(11)2)10-20-17-7-6-15(18)9-16(17)13(3)19/h4-9,13H,10,19H2,1-3H3/t13-/m0/s1.
What are the key properties of (1S)-1-[5-chloro-2-[(3,4-dimethylphenyl)methoxy]phenyl]ethanamine?
(1S)-1-[5-chloro-2-[(3,4-dimethylphenyl)methoxy]phenyl]ethanamine has a molecular weight of 289.81 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5-chloro-2-[(3,4-dimethylphenyl)methoxy]phenyl]ethanamine is sourced from PubChem (CID 78932855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).