(2S)-1-[2-cyclopropyl-4-(2-methyl-4-pyridinyl)phenoxy]-2,4-dimethylpentan-2-amine

C22H30N2O — CID 118420369

IUPAC(2S)-1-[2-cyclopropyl-4-(2-methyl-4-pyridinyl)phenoxy]-2,4-dimethylpentan-2-amine
SMILESCc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(C3CC3)c2)ccn1
InChIInChI=1S/C22H30N2O/c1-15(2)13-22(4,23)14-25-21-8-7-18(12-20(21)17-5-6-17)19-9-10-24-16(3)11-19/h7-12,15,17H,5-6,13-14,23H2,1-4H3/t22-/m0/s1
InChIKeyOWZSSTHDQSTULI-QFIPXVFZSA-N
MW338.50 g/mol
LogP5.08
Rot. Bonds7

About (2S)-1-[2-cyclopropyl-4-(2-methyl-4-pyridinyl)phenoxy]-2,4-dimethylpentan-2-amine

(2S)-1-[2-cyclopropyl-4-(2-methyl-4-pyridinyl)phenoxy]-2,4-dimethylpentan-2-amine (PubChem CID 118420369) has the molecular formula C22H30N2O and a molecular weight of 338.50 g/mol. Its IUPAC name is (2S)-1-[2-cyclopropyl-4-(2-methyl-4-pyridinyl)phenoxy]-2,4-dimethylpentan-2-amine.

Molecular Properties

Compound Name(2S)-1-[2-cyclopropyl-4-(2-methyl-4-pyridinyl)phenoxy]-2,4-dimethylpentan-2-amine
PubChem CID118420369
Molecular FormulaC22H30N2O
Molecular Weight338.50 g/mol
Exact Mass338.24
IUPAC Name(2S)-1-[2-cyclopropyl-4-(2-methyl-4-pyridinyl)phenoxy]-2,4-dimethylpentan-2-amine
SMILESCc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(C3CC3)c2)ccn1
InChIInChI=1S/C22H30N2O/c1-15(2)13-22(4,23)14-25-21-8-7-18(12-20(21)17-5-6-17)19-9-10-24-16(3)11-19/h7-12,15,17H,5-6,13-14,23H2,1-4H3/t22-/m0/s1
InChIKeyOWZSSTHDQSTULI-QFIPXVFZSA-N
XLogP5.08
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.50
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Pilavapadin
CID 118419773
(2S,3S)-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-2-phenylpiperidin-3-amine
CID 10499614
US10155760, Example 74
CID 91938067
US10155760, Example 126
CID 118419759
US10155760, Example 45
CID 118419778
US10155760, Example 36
CID 118420147
US10155760, Example 37
CID 118420200
US10155760, Example 43
CID 118420203
US10155760, Example 15
CID 118420229
Aak1-IN-5
CID 118420559
US10155760, Example 125
CID 118429626
US10155760, Example 122
CID 118429629

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-cyclopropyl-4-(2-methyl-4-pyridinyl)phenoxy]-2,4-dimethylpentan-2-amine?
The IUPAC name of (2S)-1-[2-cyclopropyl-4-(2-methyl-4-pyridinyl)phenoxy]-2,4-dimethylpentan-2-amine (CID 118420369) is (2S)-1-[2-cyclopropyl-4-(2-methyl-4-pyridinyl)phenoxy]-2,4-dimethylpentan-2-amine.
What is the SMILES notation for (2S)-1-[2-cyclopropyl-4-(2-methyl-4-pyridinyl)phenoxy]-2,4-dimethylpentan-2-amine?
The canonical SMILES for (2S)-1-[2-cyclopropyl-4-(2-methyl-4-pyridinyl)phenoxy]-2,4-dimethylpentan-2-amine is Cc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(C3CC3)c2)ccn1.
What is the InChIKey of (2S)-1-[2-cyclopropyl-4-(2-methyl-4-pyridinyl)phenoxy]-2,4-dimethylpentan-2-amine?
The InChIKey is OWZSSTHDQSTULI-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H30N2O/c1-15(2)13-22(4,23)14-25-21-8-7-18(12-20(21)17-5-6-17)19-9-10-24-16(3)11-19/h7-12,15,17H,5-6,13-14,23H2,1-4H3/t22-/m0/s1.
What are the key properties of (2S)-1-[2-cyclopropyl-4-(2-methyl-4-pyridinyl)phenoxy]-2,4-dimethylpentan-2-amine?
(2S)-1-[2-cyclopropyl-4-(2-methyl-4-pyridinyl)phenoxy]-2,4-dimethylpentan-2-amine has a molecular weight of 338.50 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-cyclopropyl-4-(2-methyl-4-pyridinyl)phenoxy]-2,4-dimethylpentan-2-amine is sourced from PubChem (CID 118420369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).