3-chloro-2-[2-(1,4-oxazepan-4-yl)ethylamino]benzonitrile

C14H18ClN3O — CID 122150877

IUPAC3-chloro-2-[2-(1,4-oxazepan-4-yl)ethylamino]benzonitrile
SMILESN#Cc1cccc(Cl)c1NCCN1CCCOCC1
InChIInChI=1S/C14H18ClN3O/c15-13-4-1-3-12(11-16)14(13)17-5-7-18-6-2-9-19-10-8-18/h1,3-4,17H,2,5-10H2
InChIKeyPFVNEQXHBKYXPY-UHFFFAOYSA-N
MW279.77 g/mol
LogP2.35
Rot. Bonds4

About 3-chloro-2-[2-(1,4-oxazepan-4-yl)ethylamino]benzonitrile

3-chloro-2-[2-(1,4-oxazepan-4-yl)ethylamino]benzonitrile (PubChem CID 122150877) has the molecular formula C14H18ClN3O and a molecular weight of 279.77 g/mol. Its IUPAC name is 3-chloro-2-[2-(1,4-oxazepan-4-yl)ethylamino]benzonitrile.

Molecular Properties

Compound Name3-chloro-2-[2-(1,4-oxazepan-4-yl)ethylamino]benzonitrile
PubChem CID122150877
Molecular FormulaC14H18ClN3O
Molecular Weight279.77 g/mol
Exact Mass279.11
IUPAC Name3-chloro-2-[2-(1,4-oxazepan-4-yl)ethylamino]benzonitrile
SMILESN#Cc1cccc(Cl)c1NCCN1CCCOCC1
InChIInChI=1S/C14H18ClN3O/c15-13-4-1-3-12(11-16)14(13)17-5-7-18-6-2-9-19-10-8-18/h1,3-4,17H,2,5-10H2
InChIKeyPFVNEQXHBKYXPY-UHFFFAOYSA-N
XLogP2.35
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[2-(1,4-oxazepan-4-yl)ethylamino]benzonitrile?
The IUPAC name of 3-chloro-2-[2-(1,4-oxazepan-4-yl)ethylamino]benzonitrile (CID 122150877) is 3-chloro-2-[2-(1,4-oxazepan-4-yl)ethylamino]benzonitrile.
What is the SMILES notation for 3-chloro-2-[2-(1,4-oxazepan-4-yl)ethylamino]benzonitrile?
The canonical SMILES for 3-chloro-2-[2-(1,4-oxazepan-4-yl)ethylamino]benzonitrile is N#Cc1cccc(Cl)c1NCCN1CCCOCC1.
What is the InChIKey of 3-chloro-2-[2-(1,4-oxazepan-4-yl)ethylamino]benzonitrile?
The InChIKey is PFVNEQXHBKYXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O/c15-13-4-1-3-12(11-16)14(13)17-5-7-18-6-2-9-19-10-8-18/h1,3-4,17H,2,5-10H2.
What are the key properties of 3-chloro-2-[2-(1,4-oxazepan-4-yl)ethylamino]benzonitrile?
3-chloro-2-[2-(1,4-oxazepan-4-yl)ethylamino]benzonitrile has a molecular weight of 279.77 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[2-(1,4-oxazepan-4-yl)ethylamino]benzonitrile is sourced from PubChem (CID 122150877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).