5-[(3-chloro-2-hydroxypropyl)amino]-2-morpholin-4-ylbenzonitrile

C14H18ClN3O2 — CID 168637689

IUPAC5-[(3-chloro-2-hydroxypropyl)amino]-2-morpholin-4-ylbenzonitrile
SMILESN#Cc1cc(NCC(O)CCl)ccc1N1CCOCC1
InChIInChI=1S/C14H18ClN3O2/c15-8-13(19)10-17-12-1-2-14(11(7-12)9-16)18-3-5-20-6-4-18/h1-2,7,13,17,19H,3-6,8,10H2
InChIKeyRZGJPKJJNDCIIN-UHFFFAOYSA-N
MW295.77 g/mol
LogP1.41
Rot. Bonds5

About 5-[(3-chloro-2-hydroxypropyl)amino]-2-morpholin-4-ylbenzonitrile

5-[(3-chloro-2-hydroxypropyl)amino]-2-morpholin-4-ylbenzonitrile (PubChem CID 168637689) has the molecular formula C14H18ClN3O2 and a molecular weight of 295.77 g/mol. Its IUPAC name is 5-[(3-chloro-2-hydroxypropyl)amino]-2-morpholin-4-ylbenzonitrile.

Molecular Properties

Compound Name5-[(3-chloro-2-hydroxypropyl)amino]-2-morpholin-4-ylbenzonitrile
PubChem CID168637689
Molecular FormulaC14H18ClN3O2
Molecular Weight295.77 g/mol
Exact Mass295.11
IUPAC Name5-[(3-chloro-2-hydroxypropyl)amino]-2-morpholin-4-ylbenzonitrile
SMILESN#Cc1cc(NCC(O)CCl)ccc1N1CCOCC1
InChIInChI=1S/C14H18ClN3O2/c15-8-13(19)10-17-12-1-2-14(11(7-12)9-16)18-3-5-20-6-4-18/h1-2,7,13,17,19H,3-6,8,10H2
InChIKeyRZGJPKJJNDCIIN-UHFFFAOYSA-N
XLogP1.41
TPSA68.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-2-hydroxypropyl)amino]-2-morpholin-4-ylbenzonitrile?
The IUPAC name of 5-[(3-chloro-2-hydroxypropyl)amino]-2-morpholin-4-ylbenzonitrile (CID 168637689) is 5-[(3-chloro-2-hydroxypropyl)amino]-2-morpholin-4-ylbenzonitrile.
What is the SMILES notation for 5-[(3-chloro-2-hydroxypropyl)amino]-2-morpholin-4-ylbenzonitrile?
The canonical SMILES for 5-[(3-chloro-2-hydroxypropyl)amino]-2-morpholin-4-ylbenzonitrile is N#Cc1cc(NCC(O)CCl)ccc1N1CCOCC1.
What is the InChIKey of 5-[(3-chloro-2-hydroxypropyl)amino]-2-morpholin-4-ylbenzonitrile?
The InChIKey is RZGJPKJJNDCIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O2/c15-8-13(19)10-17-12-1-2-14(11(7-12)9-16)18-3-5-20-6-4-18/h1-2,7,13,17,19H,3-6,8,10H2.
What are the key properties of 5-[(3-chloro-2-hydroxypropyl)amino]-2-morpholin-4-ylbenzonitrile?
5-[(3-chloro-2-hydroxypropyl)amino]-2-morpholin-4-ylbenzonitrile has a molecular weight of 295.77 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-2-hydroxypropyl)amino]-2-morpholin-4-ylbenzonitrile is sourced from PubChem (CID 168637689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).