4-[4-(2-aminopropyl)-2-chloro-6-methoxyphenoxy]butanenitrile

C14H19ClN2O2 — CID 54930832

IUPAC4-[4-(2-aminopropyl)-2-chloro-6-methoxyphenoxy]butanenitrile
SMILESCOc1cc(CC(C)N)cc(Cl)c1OCCCC#N
InChIInChI=1S/C14H19ClN2O2/c1-10(17)7-11-8-12(15)14(13(9-11)18-2)19-6-4-3-5-16/h8-10H,3-4,6-7,17H2,1-2H3
InChIKeyYTNZHEJXQIGJDF-UHFFFAOYSA-N
MW282.77 g/mol
LogP2.92
Rot. Bonds7

About 4-[4-(2-aminopropyl)-2-chloro-6-methoxyphenoxy]butanenitrile

4-[4-(2-aminopropyl)-2-chloro-6-methoxyphenoxy]butanenitrile (PubChem CID 54930832) has the molecular formula C14H19ClN2O2 and a molecular weight of 282.77 g/mol. Its IUPAC name is 4-[4-(2-aminopropyl)-2-chloro-6-methoxyphenoxy]butanenitrile.

Molecular Properties

Compound Name4-[4-(2-aminopropyl)-2-chloro-6-methoxyphenoxy]butanenitrile
PubChem CID54930832
Molecular FormulaC14H19ClN2O2
Molecular Weight282.77 g/mol
Exact Mass282.11
IUPAC Name4-[4-(2-aminopropyl)-2-chloro-6-methoxyphenoxy]butanenitrile
SMILESCOc1cc(CC(C)N)cc(Cl)c1OCCCC#N
InChIInChI=1S/C14H19ClN2O2/c1-10(17)7-11-8-12(15)14(13(9-11)18-2)19-6-4-3-5-16/h8-10H,3-4,6-7,17H2,1-2H3
InChIKeyYTNZHEJXQIGJDF-UHFFFAOYSA-N
XLogP2.92
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(2-aminobutyl)-2-chloro-6-methoxyphenoxy]butanenitrile
CID 60907678
1-(3-chloro-5-methoxy-4-propoxyphenyl)propan-2-amine
CID 54930877
5-[2-chloro-4-(chloromethyl)-6-methoxyphenoxy]pentanenitrile
CID 54966217
1-[3-chloro-4-(2-ethylsulfonylethoxy)-5-methoxyphenyl]propan-2-amine
CID 60906618
1-[3-chloro-4-[2-(diethylamino)ethoxy]-5-methoxyphenyl]propan-2-amine
CID 60907302
1-[3-chloro-4-(2-chloroprop-2-enoxy)-5-methoxyphenyl]propan-2-amine
CID 54930700
1-(3,4,5-trimethoxy(213C)cyclohexa-1,3,5-trien-1-yl)propan-2-amine
CID 71492617
2-[4-(2-aminopropyl)-2-chloro-6-methoxyphenoxy]-N-prop-2-ynylacetamide
CID 60908054
1-[4-[2-(dimethylamino)ethoxy]-3,5-dimethoxyphenyl]propan-2-amine
CID 60907775
1-(3-bromo-4-but-3-ynoxy-5-methoxyphenyl)propan-2-amine
CID 55028065
1-[3,5-dimethoxy-4-(methoxymethoxy)phenyl]propan-2-amine
CID 65364643
1-[3-bromo-4-(3-fluoropropoxy)-5-methoxyphenyl]propan-2-amine
CID 81113782

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-aminopropyl)-2-chloro-6-methoxyphenoxy]butanenitrile?
The IUPAC name of 4-[4-(2-aminopropyl)-2-chloro-6-methoxyphenoxy]butanenitrile (CID 54930832) is 4-[4-(2-aminopropyl)-2-chloro-6-methoxyphenoxy]butanenitrile.
What is the SMILES notation for 4-[4-(2-aminopropyl)-2-chloro-6-methoxyphenoxy]butanenitrile?
The canonical SMILES for 4-[4-(2-aminopropyl)-2-chloro-6-methoxyphenoxy]butanenitrile is COc1cc(CC(C)N)cc(Cl)c1OCCCC#N.
What is the InChIKey of 4-[4-(2-aminopropyl)-2-chloro-6-methoxyphenoxy]butanenitrile?
The InChIKey is YTNZHEJXQIGJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O2/c1-10(17)7-11-8-12(15)14(13(9-11)18-2)19-6-4-3-5-16/h8-10H,3-4,6-7,17H2,1-2H3.
What are the key properties of 4-[4-(2-aminopropyl)-2-chloro-6-methoxyphenoxy]butanenitrile?
4-[4-(2-aminopropyl)-2-chloro-6-methoxyphenoxy]butanenitrile has a molecular weight of 282.77 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-aminopropyl)-2-chloro-6-methoxyphenoxy]butanenitrile is sourced from PubChem (CID 54930832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).