2-(3-aminopropoxy)-5-chlorobenzonitrile

C10H11ClN2O — CID 62493723

IUPAC2-(3-aminopropoxy)-5-chlorobenzonitrile
SMILESN#Cc1cc(Cl)ccc1OCCCN
InChIInChI=1S/C10H11ClN2O/c11-9-2-3-10(8(6-9)7-13)14-5-1-4-12/h2-3,6H,1,4-5,12H2
InChIKeyJIVUHOIUUDQTTF-UHFFFAOYSA-N
MW210.66 g/mol
LogP1.94
Rot. Bonds4

About 2-(3-aminopropoxy)-5-chlorobenzonitrile

2-(3-aminopropoxy)-5-chlorobenzonitrile (PubChem CID 62493723) has the molecular formula C10H11ClN2O and a molecular weight of 210.66 g/mol. Its IUPAC name is 2-(3-aminopropoxy)-5-chlorobenzonitrile.

Molecular Properties

Compound Name2-(3-aminopropoxy)-5-chlorobenzonitrile
PubChem CID62493723
Molecular FormulaC10H11ClN2O
Molecular Weight210.66 g/mol
Exact Mass210.06
IUPAC Name2-(3-aminopropoxy)-5-chlorobenzonitrile
SMILESN#Cc1cc(Cl)ccc1OCCCN
InChIInChI=1S/C10H11ClN2O/c11-9-2-3-10(8(6-9)7-13)14-5-1-4-12/h2-3,6H,1,4-5,12H2
InChIKeyJIVUHOIUUDQTTF-UHFFFAOYSA-N
XLogP1.94
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.66
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-[2-(2,4-dichlorophenoxy)ethoxy]benzonitrile
CID 22682686
5-chloro-2-(2-phenoxyethoxy)benzonitrile
CID 20989483
5-chloro-2-[2-(2-methylphenoxy)ethoxy]benzonitrile
CID 22682440
5-chloro-2-[2-(diethylamino)ethoxy]benzonitrile
CID 22685106
4-chloro-2-pentoxybenzonitrile
CID 63094612
5-chloro-2-[2-(3-methoxyphenoxy)ethoxy]benzonitrile
CID 22683934
5-chloro-2-(furan-2-ylmethoxy)benzonitrile
CID 22661920
5-amino-2-(3-fluoropropoxy)benzonitrile
CID 81107247
2-[(1-aminocyclohexyl)methoxy]-5-chlorobenzonitrile
CID 64571475
6-(2,4-dichlorophenoxy)hexan-1-amine
CID 21467390
4-chloro-2-(chloromethoxy)benzonitrile
CID 130564109
4-chloro-2-(3-ethylsulfonylpropoxy)benzonitrile
CID 80708974

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopropoxy)-5-chlorobenzonitrile?
The IUPAC name of 2-(3-aminopropoxy)-5-chlorobenzonitrile (CID 62493723) is 2-(3-aminopropoxy)-5-chlorobenzonitrile.
What is the SMILES notation for 2-(3-aminopropoxy)-5-chlorobenzonitrile?
The canonical SMILES for 2-(3-aminopropoxy)-5-chlorobenzonitrile is N#Cc1cc(Cl)ccc1OCCCN.
What is the InChIKey of 2-(3-aminopropoxy)-5-chlorobenzonitrile?
The InChIKey is JIVUHOIUUDQTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O/c11-9-2-3-10(8(6-9)7-13)14-5-1-4-12/h2-3,6H,1,4-5,12H2.
What are the key properties of 2-(3-aminopropoxy)-5-chlorobenzonitrile?
2-(3-aminopropoxy)-5-chlorobenzonitrile has a molecular weight of 210.66 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopropoxy)-5-chlorobenzonitrile is sourced from PubChem (CID 62493723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).