2-[4-[5-(propylaminomethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanol

C16H28N4O — CID 107223707

IUPAC2-[4-[5-(propylaminomethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanol
SMILESCCCNCc1ccc(N2CCCN(CCO)CC2)nc1
InChIInChI=1S/C16H28N4O/c1-2-6-17-13-15-4-5-16(18-14-15)20-8-3-7-19(9-10-20)11-12-21/h4-5,14,17,21H,2-3,6-13H2,1H3
InChIKeyIQMKGZATFAWGJX-UHFFFAOYSA-N
MW292.43 g/mol
LogP1.09
Rot. Bonds7

About 2-[4-[5-(propylaminomethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanol

2-[4-[5-(propylaminomethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanol (PubChem CID 107223707) has the molecular formula C16H28N4O and a molecular weight of 292.43 g/mol. Its IUPAC name is 2-[4-[5-(propylaminomethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[5-(propylaminomethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanol
PubChem CID107223707
Molecular FormulaC16H28N4O
Molecular Weight292.43 g/mol
Exact Mass292.23
IUPAC Name2-[4-[5-(propylaminomethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanol
SMILESCCCNCc1ccc(N2CCCN(CCO)CC2)nc1
InChIInChI=1S/C16H28N4O/c1-2-6-17-13-15-4-5-16(18-14-15)20-8-3-7-19(9-10-20)11-12-21/h4-5,14,17,21H,2-3,6-13H2,1H3
InChIKeyIQMKGZATFAWGJX-UHFFFAOYSA-N
XLogP1.09
TPSA51.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.43
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]piperazin-1-yl]ethanol
CID 80631144
N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]propan-1-amine
CID 55054608
2-[1-[5-(propylaminomethyl)-2-pyridinyl]piperidin-3-yl]ethanol
CID 107228095
N-[[6-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]methyl]propan-1-amine
CID 62286973
2-methoxy-N-[[6-(4-propylpiperazin-1-yl)-3-pyridinyl]methyl]ethanamine
CID 80631242
4-methyl-1-[5-(propylaminomethyl)-2-pyridinyl]azepan-4-ol
CID 107405494
N-[[6-(3,6-dihydro-2H-pyridin-1-yl)-3-pyridinyl]methyl]propan-1-amine
CID 114412489
2-methoxy-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]ethanamine
CID 80628704
2-[1-[5-(ethylaminomethyl)-2-pyridinyl]piperidin-3-yl]ethanol
CID 107228184
2-[4-[5-[(propan-2-ylamino)methyl]pyrimidin-2-yl]-1,4-diazepan-1-yl]ethanol
CID 107223732
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416884
N-[[6-(azocan-1-yl)-3-pyridinyl]methyl]-2-methylpropan-1-amine
CID 62279303

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(propylaminomethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanol?
The IUPAC name of 2-[4-[5-(propylaminomethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanol (CID 107223707) is 2-[4-[5-(propylaminomethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanol.
What is the SMILES notation for 2-[4-[5-(propylaminomethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanol?
The canonical SMILES for 2-[4-[5-(propylaminomethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanol is CCCNCc1ccc(N2CCCN(CCO)CC2)nc1.
What is the InChIKey of 2-[4-[5-(propylaminomethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanol?
The InChIKey is IQMKGZATFAWGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O/c1-2-6-17-13-15-4-5-16(18-14-15)20-8-3-7-19(9-10-20)11-12-21/h4-5,14,17,21H,2-3,6-13H2,1H3.
What are the key properties of 2-[4-[5-(propylaminomethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanol?
2-[4-[5-(propylaminomethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanol has a molecular weight of 292.43 g/mol, XLogP of 1.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(propylaminomethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanol is sourced from PubChem (CID 107223707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).