1-[(2-chloro-3-pyridinyl)methyl]-1,4-diazepane

C11H16ClN3 — CID 62471077

IUPAC1-[(2-chloro-3-pyridinyl)methyl]-1,4-diazepane
SMILESClc1ncccc1CN1CCCNCC1
InChIInChI=1S/C11H16ClN3/c12-11-10(3-1-5-14-11)9-15-7-2-4-13-6-8-15/h1,3,5,13H,2,4,6-9H2
InChIKeyTZBJFKNZIVNFQW-UHFFFAOYSA-N
MW225.72 g/mol
LogP1.53
Rot. Bonds2

About 1-[(2-chloro-3-pyridinyl)methyl]-1,4-diazepane

1-[(2-chloro-3-pyridinyl)methyl]-1,4-diazepane (PubChem CID 62471077) has the molecular formula C11H16ClN3 and a molecular weight of 225.72 g/mol. Its IUPAC name is 1-[(2-chloro-3-pyridinyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(2-chloro-3-pyridinyl)methyl]-1,4-diazepane
PubChem CID62471077
Molecular FormulaC11H16ClN3
Molecular Weight225.72 g/mol
Exact Mass225.10
IUPAC Name1-[(2-chloro-3-pyridinyl)methyl]-1,4-diazepane
SMILESClc1ncccc1CN1CCCNCC1
InChIInChI=1S/C11H16ClN3/c12-11-10(3-1-5-14-11)9-15-7-2-4-13-6-8-15/h1,3,5,13H,2,4,6-9H2
InChIKeyTZBJFKNZIVNFQW-UHFFFAOYSA-N
XLogP1.53
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.72
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-[(2-chloro-3-pyridinyl)methyl]piperazine
CID 62471076
4-[(2-chloro-3-pyridinyl)methyl]piperazin-2-one
CID 60617185
1-[(2-ethoxy-3-pyridinyl)methyl]-1,4-diazepane
CID 83896731
8-(piperazin-1-ylmethyl)quinoline;dihydrochloride
CID 82025621
1-[(2-methoxy-3-pyridinyl)methyl]piperazine
CID 22032016
1-tert-butyl-4-[(2-chloro-3-pyridinyl)methyl]piperazine
CID 62471632
2-chloro-3-[(3-methylpiperidin-1-yl)methyl]pyridine;ethane
CID 145106063
1-[(2-chloro-3-pyridinyl)methyl]pyrrolidine-3,4-diol
CID 106668639
1-[(2-fluorophenyl)methyl]-1,4-diazepane;hydrate;dihydrochloride
CID 47000648
1-[(3-methyl-2-pyridinyl)methyl]-1,5-diazocane
CID 63306542
1-[4-[(2-chloro-3-pyridinyl)methyl]piperazin-1-yl]-2-methylpropan-2-ol
CID 63103864
2-[(2-chloro-3-pyridinyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 62470912

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-3-pyridinyl)methyl]-1,4-diazepane?
The IUPAC name of 1-[(2-chloro-3-pyridinyl)methyl]-1,4-diazepane (CID 62471077) is 1-[(2-chloro-3-pyridinyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(2-chloro-3-pyridinyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[(2-chloro-3-pyridinyl)methyl]-1,4-diazepane is Clc1ncccc1CN1CCCNCC1.
What is the InChIKey of 1-[(2-chloro-3-pyridinyl)methyl]-1,4-diazepane?
The InChIKey is TZBJFKNZIVNFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3/c12-11-10(3-1-5-14-11)9-15-7-2-4-13-6-8-15/h1,3,5,13H,2,4,6-9H2.
What are the key properties of 1-[(2-chloro-3-pyridinyl)methyl]-1,4-diazepane?
1-[(2-chloro-3-pyridinyl)methyl]-1,4-diazepane has a molecular weight of 225.72 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-3-pyridinyl)methyl]-1,4-diazepane is sourced from PubChem (CID 62471077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).