(1S)-1-(3-chlorophenyl)-N-[(2-propan-2-yloxyphenyl)methyl]ethanamine

C18H22ClNO — CID 81362672

IUPAC(1S)-1-(3-chlorophenyl)-N-[(2-propan-2-yloxyphenyl)methyl]ethanamine
SMILESCC(C)Oc1ccccc1CN[C@@H](C)c1cccc(Cl)c1
InChIInChI=1S/C18H22ClNO/c1-13(2)21-18-10-5-4-7-16(18)12-20-14(3)15-8-6-9-17(19)11-15/h4-11,13-14,20H,12H2,1-3H3/t14-/m0/s1
InChIKeyQSMLWZRMCSSAAP-AWEZNQCLSA-N
MW303.83 g/mol
LogP4.98
Rot. Bonds6

About (1S)-1-(3-chlorophenyl)-N-[(2-propan-2-yloxyphenyl)methyl]ethanamine

(1S)-1-(3-chlorophenyl)-N-[(2-propan-2-yloxyphenyl)methyl]ethanamine (PubChem CID 81362672) has the molecular formula C18H22ClNO and a molecular weight of 303.83 g/mol. Its IUPAC name is (1S)-1-(3-chlorophenyl)-N-[(2-propan-2-yloxyphenyl)methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(3-chlorophenyl)-N-[(2-propan-2-yloxyphenyl)methyl]ethanamine
PubChem CID81362672
Molecular FormulaC18H22ClNO
Molecular Weight303.83 g/mol
Exact Mass303.14
IUPAC Name(1S)-1-(3-chlorophenyl)-N-[(2-propan-2-yloxyphenyl)methyl]ethanamine
SMILESCC(C)Oc1ccccc1CN[C@@H](C)c1cccc(Cl)c1
InChIInChI=1S/C18H22ClNO/c1-13(2)21-18-10-5-4-7-16(18)12-20-14(3)15-8-6-9-17(19)11-15/h4-11,13-14,20H,12H2,1-3H3/t14-/m0/s1
InChIKeyQSMLWZRMCSSAAP-AWEZNQCLSA-N
XLogP4.98
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.83
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-chlorophenyl)-N-[(2-propan-2-yloxyphenyl)methyl]ethanamine
CID 43221556
1-(3-chlorophenyl)-N-[(2-chlorophenyl)methyl]ethanamine
CID 43178091
2-[2-[[[(1S)-1-(3-chlorophenyl)ethyl]amino]methyl]phenoxy]acetonitrile
CID 81362252
(1S)-1-(3-chlorophenyl)-N-[(2-methylphenyl)methyl]ethanamine
CID 29276650
(1R)-1-(3-chlorophenyl)-N-[(2-fluoro-3-methoxyphenyl)methyl]ethanamine
CID 104791968
(1R)-1-(2-chlorophenyl)-N-[(2-propan-2-yloxyphenyl)methyl]ethanamine
CID 81375155
2-bromo-6-[[1-(3-chlorophenyl)ethylamino]methyl]phenol
CID 61390650
(1S)-N-[[2-(difluoromethoxy)phenyl]methyl]-1-(3-fluorophenyl)ethanamine
CID 28661843
(1S)-N-[(4-chloro-2-fluorophenyl)methyl]-1-(3-chlorophenyl)ethanamine
CID 104979988
N-[(4-chloro-2-fluorophenyl)methyl]-1-(3-chlorophenyl)ethanamine
CID 114841425
(1S)-1-(3-chlorophenyl)-N-[(2,4-difluorophenyl)methyl]ethanamine
CID 28649455
(1R)-1-(3-bromophenyl)-N-[[2-(difluoromethoxy)phenyl]methyl]ethanamine
CID 29281708

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-chlorophenyl)-N-[(2-propan-2-yloxyphenyl)methyl]ethanamine?
The IUPAC name of (1S)-1-(3-chlorophenyl)-N-[(2-propan-2-yloxyphenyl)methyl]ethanamine (CID 81362672) is (1S)-1-(3-chlorophenyl)-N-[(2-propan-2-yloxyphenyl)methyl]ethanamine.
What is the SMILES notation for (1S)-1-(3-chlorophenyl)-N-[(2-propan-2-yloxyphenyl)methyl]ethanamine?
The canonical SMILES for (1S)-1-(3-chlorophenyl)-N-[(2-propan-2-yloxyphenyl)methyl]ethanamine is CC(C)Oc1ccccc1CN[C@@H](C)c1cccc(Cl)c1.
What is the InChIKey of (1S)-1-(3-chlorophenyl)-N-[(2-propan-2-yloxyphenyl)methyl]ethanamine?
The InChIKey is QSMLWZRMCSSAAP-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H22ClNO/c1-13(2)21-18-10-5-4-7-16(18)12-20-14(3)15-8-6-9-17(19)11-15/h4-11,13-14,20H,12H2,1-3H3/t14-/m0/s1.
What are the key properties of (1S)-1-(3-chlorophenyl)-N-[(2-propan-2-yloxyphenyl)methyl]ethanamine?
(1S)-1-(3-chlorophenyl)-N-[(2-propan-2-yloxyphenyl)methyl]ethanamine has a molecular weight of 303.83 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-chlorophenyl)-N-[(2-propan-2-yloxyphenyl)methyl]ethanamine is sourced from PubChem (CID 81362672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).