4-[2-(1-aminoethyl)morpholin-4-yl]-3-chlorobenzonitrile

C13H16ClN3O — CID 115315958

IUPAC4-[2-(1-aminoethyl)morpholin-4-yl]-3-chlorobenzonitrile
SMILESCC(N)C1CN(c2ccc(C#N)cc2Cl)CCO1
InChIInChI=1S/C13H16ClN3O/c1-9(16)13-8-17(4-5-18-13)12-3-2-10(7-15)6-11(12)14/h2-3,6,9,13H,4-5,8,16H2,1H3
InChIKeyHCPRBBVYBAEFNO-UHFFFAOYSA-N
MW265.74 g/mol
LogP1.76
Rot. Bonds2

About 4-[2-(1-aminoethyl)morpholin-4-yl]-3-chlorobenzonitrile

4-[2-(1-aminoethyl)morpholin-4-yl]-3-chlorobenzonitrile (PubChem CID 115315958) has the molecular formula C13H16ClN3O and a molecular weight of 265.74 g/mol. Its IUPAC name is 4-[2-(1-aminoethyl)morpholin-4-yl]-3-chlorobenzonitrile.

Molecular Properties

Compound Name4-[2-(1-aminoethyl)morpholin-4-yl]-3-chlorobenzonitrile
PubChem CID115315958
Molecular FormulaC13H16ClN3O
Molecular Weight265.74 g/mol
Exact Mass265.10
IUPAC Name4-[2-(1-aminoethyl)morpholin-4-yl]-3-chlorobenzonitrile
SMILESCC(N)C1CN(c2ccc(C#N)cc2Cl)CCO1
InChIInChI=1S/C13H16ClN3O/c1-9(16)13-8-17(4-5-18-13)12-3-2-10(7-15)6-11(12)14/h2-3,6,9,13H,4-5,8,16H2,1H3
InChIKeyHCPRBBVYBAEFNO-UHFFFAOYSA-N
XLogP1.76
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(1-aminoethyl)morpholin-4-yl]-2-chlorobenzonitrile
CID 115315812
2-[2-(1-aminoethyl)morpholin-4-yl]benzonitrile
CID 113285117
6-[2-(1-aminoethyl)morpholin-4-yl]pyridine-3-carbonitrile
CID 115315787
methyl 4-(2-chloro-4-cyanophenyl)morpholine-2-carboxylate
CID 115534640
3-chloro-4-(3-propan-2-ylpyrrolidin-1-yl)benzonitrile
CID 113417453
3-chloro-4-(2,6-dimethylmorpholin-4-yl)benzonitrile
CID 63088038
1-[4-(2-iodo-4-nitrophenyl)morpholin-2-yl]ethanamine
CID 115315849
4-[2-(1-aminoethyl)morpholin-4-yl]-2-(trifluoromethyl)benzonitrile
CID 115315825
1-[4-(2-methyl-4-nitrophenyl)morpholin-2-yl]ethanamine
CID 115315768
6-[2-(1-aminoethyl)morpholin-4-yl]pyridine-2-carbonitrile
CID 115315735
3-chloro-4-(3-hydroxypyrrolidin-1-yl)benzonitrile
CID 63092952
3-chloro-4-(4-hydroxy-3-methylpiperidin-1-yl)benzonitrile
CID 114678499

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-aminoethyl)morpholin-4-yl]-3-chlorobenzonitrile?
The IUPAC name of 4-[2-(1-aminoethyl)morpholin-4-yl]-3-chlorobenzonitrile (CID 115315958) is 4-[2-(1-aminoethyl)morpholin-4-yl]-3-chlorobenzonitrile.
What is the SMILES notation for 4-[2-(1-aminoethyl)morpholin-4-yl]-3-chlorobenzonitrile?
The canonical SMILES for 4-[2-(1-aminoethyl)morpholin-4-yl]-3-chlorobenzonitrile is CC(N)C1CN(c2ccc(C#N)cc2Cl)CCO1.
What is the InChIKey of 4-[2-(1-aminoethyl)morpholin-4-yl]-3-chlorobenzonitrile?
The InChIKey is HCPRBBVYBAEFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O/c1-9(16)13-8-17(4-5-18-13)12-3-2-10(7-15)6-11(12)14/h2-3,6,9,13H,4-5,8,16H2,1H3.
What are the key properties of 4-[2-(1-aminoethyl)morpholin-4-yl]-3-chlorobenzonitrile?
4-[2-(1-aminoethyl)morpholin-4-yl]-3-chlorobenzonitrile has a molecular weight of 265.74 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-aminoethyl)morpholin-4-yl]-3-chlorobenzonitrile is sourced from PubChem (CID 115315958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).