2-[2-amino-5-[ethyl(thiophen-2-ylmethyl)amino]phenyl]acetonitrile

C15H17N3S — CID 102624009

IUPAC2-[2-amino-5-[ethyl(thiophen-2-ylmethyl)amino]phenyl]acetonitrile
SMILESCCN(Cc1cccs1)c1ccc(N)c(CC#N)c1
InChIInChI=1S/C15H17N3S/c1-2-18(11-14-4-3-9-19-14)13-5-6-15(17)12(10-13)7-8-16/h3-6,9-10H,2,7,11,17H2,1H3
InChIKeyUSFLUBGUYORLNB-UHFFFAOYSA-N
MW271.39 g/mol
LogP3.42
Rot. Bonds5

About 2-[2-amino-5-[ethyl(thiophen-2-ylmethyl)amino]phenyl]acetonitrile

2-[2-amino-5-[ethyl(thiophen-2-ylmethyl)amino]phenyl]acetonitrile (PubChem CID 102624009) has the molecular formula C15H17N3S and a molecular weight of 271.39 g/mol. Its IUPAC name is 2-[2-amino-5-[ethyl(thiophen-2-ylmethyl)amino]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-amino-5-[ethyl(thiophen-2-ylmethyl)amino]phenyl]acetonitrile
PubChem CID102624009
Molecular FormulaC15H17N3S
Molecular Weight271.39 g/mol
Exact Mass271.11
IUPAC Name2-[2-amino-5-[ethyl(thiophen-2-ylmethyl)amino]phenyl]acetonitrile
SMILESCCN(Cc1cccs1)c1ccc(N)c(CC#N)c1
InChIInChI=1S/C15H17N3S/c1-2-18(11-14-4-3-9-19-14)13-5-6-15(17)12(10-13)7-8-16/h3-6,9-10H,2,7,11,17H2,1H3
InChIKeyUSFLUBGUYORLNB-UHFFFAOYSA-N
XLogP3.42
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-amino-5-[ethyl(pyridin-4-ylmethyl)amino]phenyl]acetonitrile
CID 102624019
4-N-ethyl-4-N-(thiophen-2-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 61436657
4-[ethyl(thiophen-2-ylmethyl)amino]-2-methylbenzonitrile
CID 81281827
2-[2-amino-5-[ethyl(2-ethylbutyl)amino]phenyl]acetonitrile
CID 102623926
2-N-ethyl-2-N-(thiophen-2-ylmethyl)benzene-1,2-diamine
CID 61437146
1-N-ethyl-1-N-(thiophen-2-ylmethyl)-4-(trifluoromethyl)benzene-1,2-diamine
CID 61436608
5-amino-6-[ethyl(thiophen-2-ylmethyl)amino]pyridine-3-carbonitrile
CID 103467817
1-N-ethyl-2,6-difluoro-1-N-(thiophen-2-ylmethyl)benzene-1,4-diamine
CID 61437248
3-(aminomethyl)-N-ethyl-5-fluoro-N-(thiophen-2-ylmethyl)aniline
CID 102813648
2-[2-amino-5-(N-ethyl-3-methylanilino)phenyl]acetonitrile
CID 102623968
4-amino-3-[ethyl(thiophen-2-ylmethyl)amino]benzamide
CID 55190702
4-[ethyl(thiophen-2-ylmethyl)amino]-2-fluorobenzenecarbothioamide
CID 115368028

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-[ethyl(thiophen-2-ylmethyl)amino]phenyl]acetonitrile?
The IUPAC name of 2-[2-amino-5-[ethyl(thiophen-2-ylmethyl)amino]phenyl]acetonitrile (CID 102624009) is 2-[2-amino-5-[ethyl(thiophen-2-ylmethyl)amino]phenyl]acetonitrile.
What is the SMILES notation for 2-[2-amino-5-[ethyl(thiophen-2-ylmethyl)amino]phenyl]acetonitrile?
The canonical SMILES for 2-[2-amino-5-[ethyl(thiophen-2-ylmethyl)amino]phenyl]acetonitrile is CCN(Cc1cccs1)c1ccc(N)c(CC#N)c1.
What is the InChIKey of 2-[2-amino-5-[ethyl(thiophen-2-ylmethyl)amino]phenyl]acetonitrile?
The InChIKey is USFLUBGUYORLNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3S/c1-2-18(11-14-4-3-9-19-14)13-5-6-15(17)12(10-13)7-8-16/h3-6,9-10H,2,7,11,17H2,1H3.
What are the key properties of 2-[2-amino-5-[ethyl(thiophen-2-ylmethyl)amino]phenyl]acetonitrile?
2-[2-amino-5-[ethyl(thiophen-2-ylmethyl)amino]phenyl]acetonitrile has a molecular weight of 271.39 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-[ethyl(thiophen-2-ylmethyl)amino]phenyl]acetonitrile is sourced from PubChem (CID 102624009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).