4-methyl-1-[5-[(propan-2-ylamino)methyl]-2-pyridinyl]azepan-4-ol

C16H27N3O — CID 107405429

IUPAC4-methyl-1-[5-[(propan-2-ylamino)methyl]-2-pyridinyl]azepan-4-ol
SMILESCC(C)NCc1ccc(N2CCCC(C)(O)CC2)nc1
InChIInChI=1S/C16H27N3O/c1-13(2)17-11-14-5-6-15(18-12-14)19-9-4-7-16(3,20)8-10-19/h5-6,12-13,17,20H,4,7-11H2,1-3H3
InChIKeyGDDFJQNMMSVZPG-UHFFFAOYSA-N
MW277.41 g/mol
LogP2.32
Rot. Bonds4

About 4-methyl-1-[5-[(propan-2-ylamino)methyl]-2-pyridinyl]azepan-4-ol

4-methyl-1-[5-[(propan-2-ylamino)methyl]-2-pyridinyl]azepan-4-ol (PubChem CID 107405429) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 4-methyl-1-[5-[(propan-2-ylamino)methyl]-2-pyridinyl]azepan-4-ol.

Molecular Properties

Compound Name4-methyl-1-[5-[(propan-2-ylamino)methyl]-2-pyridinyl]azepan-4-ol
PubChem CID107405429
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name4-methyl-1-[5-[(propan-2-ylamino)methyl]-2-pyridinyl]azepan-4-ol
SMILESCC(C)NCc1ccc(N2CCCC(C)(O)CC2)nc1
InChIInChI=1S/C16H27N3O/c1-13(2)17-11-14-5-6-15(18-12-14)19-9-4-7-16(3,20)8-10-19/h5-6,12-13,17,20H,4,7-11H2,1-3H3
InChIKeyGDDFJQNMMSVZPG-UHFFFAOYSA-N
XLogP2.32
TPSA48.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-1-[5-(propylaminomethyl)-2-pyridinyl]azepan-4-ol
CID 107405494
N-[(6-thiomorpholin-4-yl-3-pyridinyl)methyl]propan-2-amine
CID 62280369
N-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]propan-2-amine
CID 55054509
N-[[6-(3-methylpiperidin-1-yl)-3-pyridinyl]methyl]propan-2-amine
CID 55055089
N-[[6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-pyridinyl]methyl]propan-2-amine
CID 63151739
4-[5-[(propan-2-ylamino)methyl]-2-pyridinyl]-1,4-diazepan-2-one
CID 80635959
1-[5-[(propan-2-ylamino)methyl]-2-pyridinyl]azetidin-3-amine
CID 165486620
N-[[6-(4-ethoxypiperidin-1-yl)-3-pyridinyl]methyl]propan-2-amine
CID 62282119
1,1-diphenyl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]propan-2-amine
CID 167851736
3,3-dimethyl-4-[5-[(propan-2-ylamino)methyl]-2-pyridinyl]piperazin-2-one
CID 80635592
N-[[6-(azocan-1-yl)-3-pyridinyl]methyl]-2-methylpropan-1-amine
CID 62279303
1-hydroxy-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]cyclopentane-1-carboxamide
CID 110907185

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[5-[(propan-2-ylamino)methyl]-2-pyridinyl]azepan-4-ol?
The IUPAC name of 4-methyl-1-[5-[(propan-2-ylamino)methyl]-2-pyridinyl]azepan-4-ol (CID 107405429) is 4-methyl-1-[5-[(propan-2-ylamino)methyl]-2-pyridinyl]azepan-4-ol.
What is the SMILES notation for 4-methyl-1-[5-[(propan-2-ylamino)methyl]-2-pyridinyl]azepan-4-ol?
The canonical SMILES for 4-methyl-1-[5-[(propan-2-ylamino)methyl]-2-pyridinyl]azepan-4-ol is CC(C)NCc1ccc(N2CCCC(C)(O)CC2)nc1.
What is the InChIKey of 4-methyl-1-[5-[(propan-2-ylamino)methyl]-2-pyridinyl]azepan-4-ol?
The InChIKey is GDDFJQNMMSVZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-13(2)17-11-14-5-6-15(18-12-14)19-9-4-7-16(3,20)8-10-19/h5-6,12-13,17,20H,4,7-11H2,1-3H3.
What are the key properties of 4-methyl-1-[5-[(propan-2-ylamino)methyl]-2-pyridinyl]azepan-4-ol?
4-methyl-1-[5-[(propan-2-ylamino)methyl]-2-pyridinyl]azepan-4-ol has a molecular weight of 277.41 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[5-[(propan-2-ylamino)methyl]-2-pyridinyl]azepan-4-ol is sourced from PubChem (CID 107405429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).