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

C16H27N3O — CID 107405494

IUPAC4-methyl-1-[5-(propylaminomethyl)-2-pyridinyl]azepan-4-ol
SMILESCCCNCc1ccc(N2CCCC(C)(O)CC2)nc1
InChIInChI=1S/C16H27N3O/c1-3-9-17-12-14-5-6-15(18-13-14)19-10-4-7-16(2,20)8-11-19/h5-6,13,17,20H,3-4,7-12H2,1-2H3
InChIKeyPEKUZKZMCRGCIG-UHFFFAOYSA-N
MW277.41 g/mol
LogP2.32
Rot. Bonds5

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

4-methyl-1-[5-(propylaminomethyl)-2-pyridinyl]azepan-4-ol (PubChem CID 107405494) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 4-methyl-1-[5-(propylaminomethyl)-2-pyridinyl]azepan-4-ol.

Molecular Properties

Compound Name4-methyl-1-[5-(propylaminomethyl)-2-pyridinyl]azepan-4-ol
PubChem CID107405494
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name4-methyl-1-[5-(propylaminomethyl)-2-pyridinyl]azepan-4-ol
SMILESCCCNCc1ccc(N2CCCC(C)(O)CC2)nc1
InChIInChI=1S/C16H27N3O/c1-3-9-17-12-14-5-6-15(18-13-14)19-10-4-7-16(2,20)8-11-19/h5-6,13,17,20H,3-4,7-12H2,1-2H3
InChIKeyPEKUZKZMCRGCIG-UHFFFAOYSA-N
XLogP2.32
TPSA48.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
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

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-1-[5-[(propan-2-ylamino)methyl]-2-pyridinyl]azepan-4-ol
CID 107405429
N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]propan-1-amine
CID 55054608
2-[4-[5-(propylaminomethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanol
CID 107223707
2-[1-[5-(propylaminomethyl)-2-pyridinyl]piperidin-3-yl]ethanol
CID 107228095
N-[[6-(3,6-dihydro-2H-pyridin-1-yl)-3-pyridinyl]methyl]propan-1-amine
CID 114412489
N-[[6-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]methyl]propan-1-amine
CID 62286973
2-methoxy-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]ethanamine
CID 80628704
4-methyl-1-[5-(propylaminomethyl)-1,3,4-oxadiazol-2-yl]azepan-4-ol
CID 107409289
N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]propan-1-amine
CID 62285745
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
methyl 1-[(6-pyrrolidin-1-yl-3-pyridinyl)methylamino]cyclopropane-1-carboxylate
CID 86805959

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[5-(propylaminomethyl)-2-pyridinyl]azepan-4-ol?
The IUPAC name of 4-methyl-1-[5-(propylaminomethyl)-2-pyridinyl]azepan-4-ol (CID 107405494) is 4-methyl-1-[5-(propylaminomethyl)-2-pyridinyl]azepan-4-ol.
What is the SMILES notation for 4-methyl-1-[5-(propylaminomethyl)-2-pyridinyl]azepan-4-ol?
The canonical SMILES for 4-methyl-1-[5-(propylaminomethyl)-2-pyridinyl]azepan-4-ol is CCCNCc1ccc(N2CCCC(C)(O)CC2)nc1.
What is the InChIKey of 4-methyl-1-[5-(propylaminomethyl)-2-pyridinyl]azepan-4-ol?
The InChIKey is PEKUZKZMCRGCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-3-9-17-12-14-5-6-15(18-13-14)19-10-4-7-16(2,20)8-11-19/h5-6,13,17,20H,3-4,7-12H2,1-2H3.
What are the key properties of 4-methyl-1-[5-(propylaminomethyl)-2-pyridinyl]azepan-4-ol?
4-methyl-1-[5-(propylaminomethyl)-2-pyridinyl]azepan-4-ol has a molecular weight of 277.41 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[5-(propylaminomethyl)-2-pyridinyl]azepan-4-ol is sourced from PubChem (CID 107405494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).