1-(propan-2-ylamino)-3-[4-[(2-pyridin-3-ylethylamino)methyl]phenoxy]propan-2-ol

C20H29N3O2 — CID 146141767

IUPAC1-(propan-2-ylamino)-3-[4-[(2-pyridin-3-ylethylamino)methyl]phenoxy]propan-2-ol
SMILESCC(C)NCC(O)COc1ccc(CNCCc2cccnc2)cc1
InChIInChI=1S/C20H29N3O2/c1-16(2)23-14-19(24)15-25-20-7-5-18(6-8-20)13-22-11-9-17-4-3-10-21-12-17/h3-8,10,12,16,19,22-24H,9,11,13-15H2,1-2H3
InChIKeyCBXXKDIOSGMMAA-UHFFFAOYSA-N
MW343.47 g/mol
LogP2.15
Rot. Bonds11

About 1-(propan-2-ylamino)-3-[4-[(2-pyridin-3-ylethylamino)methyl]phenoxy]propan-2-ol

1-(propan-2-ylamino)-3-[4-[(2-pyridin-3-ylethylamino)methyl]phenoxy]propan-2-ol (PubChem CID 146141767) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is 1-(propan-2-ylamino)-3-[4-[(2-pyridin-3-ylethylamino)methyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(propan-2-ylamino)-3-[4-[(2-pyridin-3-ylethylamino)methyl]phenoxy]propan-2-ol
PubChem CID146141767
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC Name1-(propan-2-ylamino)-3-[4-[(2-pyridin-3-ylethylamino)methyl]phenoxy]propan-2-ol
SMILESCC(C)NCC(O)COc1ccc(CNCCc2cccnc2)cc1
InChIInChI=1S/C20H29N3O2/c1-16(2)23-14-19(24)15-25-20-7-5-18(6-8-20)13-22-11-9-17-4-3-10-21-12-17/h3-8,10,12,16,19,22-24H,9,11,13-15H2,1-2H3
InChIKeyCBXXKDIOSGMMAA-UHFFFAOYSA-N
XLogP2.15
TPSA66.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3-methylphenoxy)-3-(2-pyridin-3-ylethylamino)propan-2-ol
CID 60908884
2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetamide;2-[2-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]phenyl]-N-(2-pyridin-3-ylethyl)benzamide
CID 11262730
1-[4-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 44537247
(2R)-1-phenoxy-3-(propan-2-ylamino)propan-2-ol
CID 843464
(2S)-1-[4-(hydroxymethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 93481255
N-benzyl-2-pyridin-3-ylethanamine
CID 60761296
1-(1-methoxypropan-2-yloxy)-3-(2-pyridin-3-ylethylamino)propan-2-ol
CID 106989465
(2S)-1-[2-(benzylamino)ethylamino]-3-phenoxypropan-2-ol
CID 129389592
2-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)ethanamine;hydrochloride
CID 17292499
1-(4-butylphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 10587787
2-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)ethanamine;hydrobromide
CID 75531303
1-(4-chloro-3-methylphenoxy)-3-(pyridin-3-ylmethylamino)propan-2-ol
CID 60633949

Frequently Asked Questions

What is the IUPAC name of 1-(propan-2-ylamino)-3-[4-[(2-pyridin-3-ylethylamino)methyl]phenoxy]propan-2-ol?
The IUPAC name of 1-(propan-2-ylamino)-3-[4-[(2-pyridin-3-ylethylamino)methyl]phenoxy]propan-2-ol (CID 146141767) is 1-(propan-2-ylamino)-3-[4-[(2-pyridin-3-ylethylamino)methyl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-(propan-2-ylamino)-3-[4-[(2-pyridin-3-ylethylamino)methyl]phenoxy]propan-2-ol?
The canonical SMILES for 1-(propan-2-ylamino)-3-[4-[(2-pyridin-3-ylethylamino)methyl]phenoxy]propan-2-ol is CC(C)NCC(O)COc1ccc(CNCCc2cccnc2)cc1.
What is the InChIKey of 1-(propan-2-ylamino)-3-[4-[(2-pyridin-3-ylethylamino)methyl]phenoxy]propan-2-ol?
The InChIKey is CBXXKDIOSGMMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2/c1-16(2)23-14-19(24)15-25-20-7-5-18(6-8-20)13-22-11-9-17-4-3-10-21-12-17/h3-8,10,12,16,19,22-24H,9,11,13-15H2,1-2H3.
What are the key properties of 1-(propan-2-ylamino)-3-[4-[(2-pyridin-3-ylethylamino)methyl]phenoxy]propan-2-ol?
1-(propan-2-ylamino)-3-[4-[(2-pyridin-3-ylethylamino)methyl]phenoxy]propan-2-ol has a molecular weight of 343.47 g/mol, XLogP of 2.15, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(propan-2-ylamino)-3-[4-[(2-pyridin-3-ylethylamino)methyl]phenoxy]propan-2-ol is sourced from PubChem (CID 146141767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).