2-[(4-ethylmorpholin-2-yl)methylamino]-6-ethylsulfanylbenzonitrile

C16H23N3OS — CID 114400094

IUPAC2-[(4-ethylmorpholin-2-yl)methylamino]-6-ethylsulfanylbenzonitrile
SMILESCCSc1cccc(NCC2CN(CC)CCO2)c1C#N
InChIInChI=1S/C16H23N3OS/c1-3-19-8-9-20-13(12-19)11-18-15-6-5-7-16(21-4-2)14(15)10-17/h5-7,13,18H,3-4,8-9,11-12H2,1-2H3
InChIKeyRNUNGBGCPUTOHK-UHFFFAOYSA-N
MW305.45 g/mol
LogP2.80
Rot. Bonds6

About 2-[(4-ethylmorpholin-2-yl)methylamino]-6-ethylsulfanylbenzonitrile

2-[(4-ethylmorpholin-2-yl)methylamino]-6-ethylsulfanylbenzonitrile (PubChem CID 114400094) has the molecular formula C16H23N3OS and a molecular weight of 305.45 g/mol. Its IUPAC name is 2-[(4-ethylmorpholin-2-yl)methylamino]-6-ethylsulfanylbenzonitrile.

Molecular Properties

Compound Name2-[(4-ethylmorpholin-2-yl)methylamino]-6-ethylsulfanylbenzonitrile
PubChem CID114400094
Molecular FormulaC16H23N3OS
Molecular Weight305.45 g/mol
Exact Mass305.16
IUPAC Name2-[(4-ethylmorpholin-2-yl)methylamino]-6-ethylsulfanylbenzonitrile
SMILESCCSc1cccc(NCC2CN(CC)CCO2)c1C#N
InChIInChI=1S/C16H23N3OS/c1-3-19-8-9-20-13(12-19)11-18-15-6-5-7-16(21-4-2)14(15)10-17/h5-7,13,18H,3-4,8-9,11-12H2,1-2H3
InChIKeyRNUNGBGCPUTOHK-UHFFFAOYSA-N
XLogP2.80
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-3-[(4-ethylmorpholin-2-yl)methylamino]benzonitrile
CID 114399276
2-(difluoromethylsulfanyl)-N-[(4-ethylmorpholin-2-yl)methyl]aniline
CID 79164197
4-[(4-ethylmorpholin-2-yl)methylamino]-3-fluorobenzonitrile
CID 78952508
N-[(4-ethylmorpholin-2-yl)methyl]-3-fluoro-2-methylaniline
CID 79166538
1-N-[(4-ethylmorpholin-2-yl)methyl]-3-fluorobenzene-1,2-diamine
CID 114399471
2-fluoro-6-[(4-propan-2-ylmorpholin-2-yl)methylamino]benzonitrile
CID 64533897
2-ethylsulfanyl-6-(thiolan-3-ylmethylamino)benzonitrile
CID 107296228
N-[[(2R)-4-ethylmorpholin-2-yl]methyl]quinoxalin-2-amine
CID 95319257
N-[(4-ethylmorpholin-2-yl)methyl]-3-fluoroaniline
CID 79166710
N-[(4-ethylmorpholin-2-yl)methyl]quinolin-4-amine
CID 115620947
(1S)-N-[(4-ethylmorpholin-2-yl)methyl]-1-phenylethanamine
CID 79165339
4-[[(4-ethylmorpholin-2-yl)methylamino]methyl]-3,5-difluorobenzonitrile
CID 107039033

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethylmorpholin-2-yl)methylamino]-6-ethylsulfanylbenzonitrile?
The IUPAC name of 2-[(4-ethylmorpholin-2-yl)methylamino]-6-ethylsulfanylbenzonitrile (CID 114400094) is 2-[(4-ethylmorpholin-2-yl)methylamino]-6-ethylsulfanylbenzonitrile.
What is the SMILES notation for 2-[(4-ethylmorpholin-2-yl)methylamino]-6-ethylsulfanylbenzonitrile?
The canonical SMILES for 2-[(4-ethylmorpholin-2-yl)methylamino]-6-ethylsulfanylbenzonitrile is CCSc1cccc(NCC2CN(CC)CCO2)c1C#N.
What is the InChIKey of 2-[(4-ethylmorpholin-2-yl)methylamino]-6-ethylsulfanylbenzonitrile?
The InChIKey is RNUNGBGCPUTOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3OS/c1-3-19-8-9-20-13(12-19)11-18-15-6-5-7-16(21-4-2)14(15)10-17/h5-7,13,18H,3-4,8-9,11-12H2,1-2H3.
What are the key properties of 2-[(4-ethylmorpholin-2-yl)methylamino]-6-ethylsulfanylbenzonitrile?
2-[(4-ethylmorpholin-2-yl)methylamino]-6-ethylsulfanylbenzonitrile has a molecular weight of 305.45 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethylmorpholin-2-yl)methylamino]-6-ethylsulfanylbenzonitrile is sourced from PubChem (CID 114400094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).