4-[3-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]phenoxy]butanenitrile

C19H24N2OS — CID 119108888

IUPAC4-[3-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]phenoxy]butanenitrile
SMILESCc1cc(C(C)NCc2cccc(OCCCC#N)c2)c(C)s1
InChIInChI=1S/C19H24N2OS/c1-14-11-19(16(3)23-14)15(2)21-13-17-7-6-8-18(12-17)22-10-5-4-9-20/h6-8,11-12,15,21H,4-5,10,13H2,1-3H3
InChIKeyTZDAZDKJAZUTCH-UHFFFAOYSA-N
MW328.48 g/mol
LogP4.90
Rot. Bonds8

About 4-[3-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]phenoxy]butanenitrile

4-[3-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]phenoxy]butanenitrile (PubChem CID 119108888) has the molecular formula C19H24N2OS and a molecular weight of 328.48 g/mol. Its IUPAC name is 4-[3-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]phenoxy]butanenitrile.

Molecular Properties

Compound Name4-[3-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]phenoxy]butanenitrile
PubChem CID119108888
Molecular FormulaC19H24N2OS
Molecular Weight328.48 g/mol
Exact Mass328.16
IUPAC Name4-[3-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]phenoxy]butanenitrile
SMILESCc1cc(C(C)NCc2cccc(OCCCC#N)c2)c(C)s1
InChIInChI=1S/C19H24N2OS/c1-14-11-19(16(3)23-14)15(2)21-13-17-7-6-8-18(12-17)22-10-5-4-9-20/h6-8,11-12,15,21H,4-5,10,13H2,1-3H3
InChIKeyTZDAZDKJAZUTCH-UHFFFAOYSA-N
XLogP4.90
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.48
LogP ≤ 54.90
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-[3-[[1-(3-ethoxyphenyl)ethylamino]methyl]phenoxy]butanenitrile
CID 119109131
4-[3-[[(4-methylphenyl)methylamino]methyl]phenoxy]butanenitrile
CID 119108791
4-[1-[[3-(3-cyanopropoxy)phenyl]methylamino]ethyl]-N-methylbenzenesulfonamide
CID 119109055
2-[3-[[[(1R)-1-(2-chlorophenyl)ethyl]amino]methyl]phenoxy]acetonitrile
CID 81375367
2-[3-[[[(1R)-1-(2-fluorophenyl)ethyl]amino]methyl]phenoxy]acetonitrile
CID 81363735
4-[3-[[[3-(hydroxymethyl)phenyl]methylamino]methyl]phenoxy]butanenitrile
CID 119123747
5-[[3-(3-cyanopropoxy)phenyl]methylamino]pentanenitrile
CID 119115335
4-[3-[[1-(2-fluorophenyl)propan-2-ylamino]methyl]phenoxy]butanenitrile
CID 119109042
2-[3-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]phenoxy]acetonitrile
CID 81369031
2-[3-[[[(1R)-1-thiophen-2-ylethyl]amino]methyl]phenoxy]acetonitrile
CID 81398169
(1S)-1-(2-methylphenyl)-N-[(3-propoxyphenyl)methyl]ethanamine
CID 81363781
N-[(2,6-dichlorophenyl)methyl]-1-(2,5-dimethylthiophen-3-yl)ethanamine
CID 43432404

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]phenoxy]butanenitrile?
The IUPAC name of 4-[3-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]phenoxy]butanenitrile (CID 119108888) is 4-[3-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]phenoxy]butanenitrile.
What is the SMILES notation for 4-[3-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]phenoxy]butanenitrile?
The canonical SMILES for 4-[3-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]phenoxy]butanenitrile is Cc1cc(C(C)NCc2cccc(OCCCC#N)c2)c(C)s1.
What is the InChIKey of 4-[3-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]phenoxy]butanenitrile?
The InChIKey is TZDAZDKJAZUTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2OS/c1-14-11-19(16(3)23-14)15(2)21-13-17-7-6-8-18(12-17)22-10-5-4-9-20/h6-8,11-12,15,21H,4-5,10,13H2,1-3H3.
What are the key properties of 4-[3-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]phenoxy]butanenitrile?
4-[3-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]phenoxy]butanenitrile has a molecular weight of 328.48 g/mol, XLogP of 4.90, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]phenoxy]butanenitrile is sourced from PubChem (CID 119108888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).