1-(1-pyridin-4-ylpropyl)-1,4-diazepane

C13H21N3 — CID 3349010

IUPAC1-(1-pyridin-4-ylpropyl)-1,4-diazepane
SMILESCCC(c1ccncc1)N1CCCNCC1
InChIInChI=1S/C13H21N3/c1-2-13(12-4-7-15-8-5-12)16-10-3-6-14-9-11-16/h4-5,7-8,13-14H,2-3,6,9-11H2,1H3
InChIKeyJUBWHPXWKCKYSX-UHFFFAOYSA-N
MW219.33 g/mol
LogP1.83
Rot. Bonds3

About 1-(1-pyridin-4-ylpropyl)-1,4-diazepane

1-(1-pyridin-4-ylpropyl)-1,4-diazepane (PubChem CID 3349010) has the molecular formula C13H21N3 and a molecular weight of 219.33 g/mol. Its IUPAC name is 1-(1-pyridin-4-ylpropyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(1-pyridin-4-ylpropyl)-1,4-diazepane
PubChem CID3349010
Molecular FormulaC13H21N3
Molecular Weight219.33 g/mol
Exact Mass219.17
IUPAC Name1-(1-pyridin-4-ylpropyl)-1,4-diazepane
SMILESCCC(c1ccncc1)N1CCCNCC1
InChIInChI=1S/C13H21N3/c1-2-13(12-4-7-15-8-5-12)16-10-3-6-14-9-11-16/h4-5,7-8,13-14H,2-3,6,9-11H2,1H3
InChIKeyJUBWHPXWKCKYSX-UHFFFAOYSA-N
XLogP1.83
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(3,4-dichlorophenyl)propyl]-1,4-diazepane
CID 3802587
N,N-diethyl-2-piperazin-1-yl-2-pyridin-4-ylethanamine
CID 83980045
1-[(1S)-1-pyridin-3-ylpropyl]piperazine
CID 92764058
1-[(1R)-1-(4-fluorophenyl)propyl]piperazine
CID 28798751
1-[(1R)-1-phenylpropyl]piperazine;dihydrochloride
CID 171295514
1-[(1R)-1-(4-methylphenyl)propyl]piperazine;dihydrochloride
CID 171294154
2-[1-(1,4-diazepan-1-yl)propyl]-1,3-thiazole
CID 64948646
1-[(1S)-3,3,3-trifluoro-1-pyridin-4-ylpropyl]piperazine;dihydrochloride
CID 171302429
1-[1-(4-methoxyphenyl)propyl]piperazine
CID 3971378
1-[1-(4-ethoxyphenyl)propyl]piperazine
CID 3597592
4-[(1S)-1-piperazin-1-ylpropyl]benzonitrile;dihydrochloride
CID 171272506
1-[pyridin-4-yl-(3,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
CID 3356255

Frequently Asked Questions

What is the IUPAC name of 1-(1-pyridin-4-ylpropyl)-1,4-diazepane?
The IUPAC name of 1-(1-pyridin-4-ylpropyl)-1,4-diazepane (CID 3349010) is 1-(1-pyridin-4-ylpropyl)-1,4-diazepane.
What is the SMILES notation for 1-(1-pyridin-4-ylpropyl)-1,4-diazepane?
The canonical SMILES for 1-(1-pyridin-4-ylpropyl)-1,4-diazepane is CCC(c1ccncc1)N1CCCNCC1.
What is the InChIKey of 1-(1-pyridin-4-ylpropyl)-1,4-diazepane?
The InChIKey is JUBWHPXWKCKYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3/c1-2-13(12-4-7-15-8-5-12)16-10-3-6-14-9-11-16/h4-5,7-8,13-14H,2-3,6,9-11H2,1H3.
What are the key properties of 1-(1-pyridin-4-ylpropyl)-1,4-diazepane?
1-(1-pyridin-4-ylpropyl)-1,4-diazepane has a molecular weight of 219.33 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-pyridin-4-ylpropyl)-1,4-diazepane is sourced from PubChem (CID 3349010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).