(2S)-3-[(5-tert-butyl-3-pyridinyl)oxy]-1-N-[(4-phenyloxan-4-yl)methyl]propane-1,2-diamine

C24H35N3O2 — CID 59849541

IUPAC(2S)-3-[(5-tert-butyl-3-pyridinyl)oxy]-1-N-[(4-phenyloxan-4-yl)methyl]propane-1,2-diamine
SMILESCC(C)(C)c1cncc(OC[C@@H](N)CNCC2(c3ccccc3)CCOCC2)c1
InChIInChI=1S/C24H35N3O2/c1-23(2,3)20-13-22(16-26-14-20)29-17-21(25)15-27-18-24(9-11-28-12-10-24)19-7-5-4-6-8-19/h4-8,13-14,16,21,27H,9-12,15,17-18,25H2,1-3H3/t21-/m0/s1
InChIKeyMUMRKEXRNQJBLZ-NRFANRHFSA-N
MW397.56 g/mol
LogP3.42
Rot. Bonds8

About (2S)-3-[(5-tert-butyl-3-pyridinyl)oxy]-1-N-[(4-phenyloxan-4-yl)methyl]propane-1,2-diamine

(2S)-3-[(5-tert-butyl-3-pyridinyl)oxy]-1-N-[(4-phenyloxan-4-yl)methyl]propane-1,2-diamine (PubChem CID 59849541) has the molecular formula C24H35N3O2 and a molecular weight of 397.56 g/mol. Its IUPAC name is (2S)-3-[(5-tert-butyl-3-pyridinyl)oxy]-1-N-[(4-phenyloxan-4-yl)methyl]propane-1,2-diamine.

Molecular Properties

Compound Name(2S)-3-[(5-tert-butyl-3-pyridinyl)oxy]-1-N-[(4-phenyloxan-4-yl)methyl]propane-1,2-diamine
PubChem CID59849541
Molecular FormulaC24H35N3O2
Molecular Weight397.56 g/mol
Exact Mass397.27
IUPAC Name(2S)-3-[(5-tert-butyl-3-pyridinyl)oxy]-1-N-[(4-phenyloxan-4-yl)methyl]propane-1,2-diamine
SMILESCC(C)(C)c1cncc(OC[C@@H](N)CNCC2(c3ccccc3)CCOCC2)c1
InChIInChI=1S/C24H35N3O2/c1-23(2,3)20-13-22(16-26-14-20)29-17-21(25)15-27-18-24(9-11-28-12-10-24)19-7-5-4-6-8-19/h4-8,13-14,16,21,27H,9-12,15,17-18,25H2,1-3H3/t21-/m0/s1
InChIKeyMUMRKEXRNQJBLZ-NRFANRHFSA-N
XLogP3.42
TPSA69.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.56
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(5-tert-butyl-3-pyridinyl)oxy]-1-N-[(4-phenyloxan-4-yl)methyl]propane-1,2-diamine?
The IUPAC name of (2S)-3-[(5-tert-butyl-3-pyridinyl)oxy]-1-N-[(4-phenyloxan-4-yl)methyl]propane-1,2-diamine (CID 59849541) is (2S)-3-[(5-tert-butyl-3-pyridinyl)oxy]-1-N-[(4-phenyloxan-4-yl)methyl]propane-1,2-diamine.
What is the SMILES notation for (2S)-3-[(5-tert-butyl-3-pyridinyl)oxy]-1-N-[(4-phenyloxan-4-yl)methyl]propane-1,2-diamine?
The canonical SMILES for (2S)-3-[(5-tert-butyl-3-pyridinyl)oxy]-1-N-[(4-phenyloxan-4-yl)methyl]propane-1,2-diamine is CC(C)(C)c1cncc(OC[C@@H](N)CNCC2(c3ccccc3)CCOCC2)c1.
What is the InChIKey of (2S)-3-[(5-tert-butyl-3-pyridinyl)oxy]-1-N-[(4-phenyloxan-4-yl)methyl]propane-1,2-diamine?
The InChIKey is MUMRKEXRNQJBLZ-NRFANRHFSA-N. The full InChI is InChI=1S/C24H35N3O2/c1-23(2,3)20-13-22(16-26-14-20)29-17-21(25)15-27-18-24(9-11-28-12-10-24)19-7-5-4-6-8-19/h4-8,13-14,16,21,27H,9-12,15,17-18,25H2,1-3H3/t21-/m0/s1.
What are the key properties of (2S)-3-[(5-tert-butyl-3-pyridinyl)oxy]-1-N-[(4-phenyloxan-4-yl)methyl]propane-1,2-diamine?
(2S)-3-[(5-tert-butyl-3-pyridinyl)oxy]-1-N-[(4-phenyloxan-4-yl)methyl]propane-1,2-diamine has a molecular weight of 397.56 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(5-tert-butyl-3-pyridinyl)oxy]-1-N-[(4-phenyloxan-4-yl)methyl]propane-1,2-diamine is sourced from PubChem (CID 59849541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).