N-[2-[4-(1-chloroethyl)phenyl]ethyl]-3-methylthieno[2,3-b]pyridin-4-amine

C18H19ClN2S — CID 90951620

IUPACN-[2-[4-(1-chloroethyl)phenyl]ethyl]-3-methylthieno[2,3-b]pyridin-4-amine
SMILESCc1csc2nccc(NCCc3ccc(C(C)Cl)cc3)c12
InChIInChI=1S/C18H19ClN2S/c1-12-11-22-18-17(12)16(8-10-21-18)20-9-7-14-3-5-15(6-4-14)13(2)19/h3-6,8,10-11,13H,7,9H2,1-2H3,(H,20,21)
InChIKeyPOJPLCCAELJRAY-UHFFFAOYSA-N
MW330.88 g/mol
LogP5.56
Rot. Bonds5

About N-[2-[4-(1-chloroethyl)phenyl]ethyl]-3-methylthieno[2,3-b]pyridin-4-amine

N-[2-[4-(1-chloroethyl)phenyl]ethyl]-3-methylthieno[2,3-b]pyridin-4-amine (PubChem CID 90951620) has the molecular formula C18H19ClN2S and a molecular weight of 330.88 g/mol. Its IUPAC name is N-[2-[4-(1-chloroethyl)phenyl]ethyl]-3-methylthieno[2,3-b]pyridin-4-amine.

Molecular Properties

Compound NameN-[2-[4-(1-chloroethyl)phenyl]ethyl]-3-methylthieno[2,3-b]pyridin-4-amine
PubChem CID90951620
Molecular FormulaC18H19ClN2S
Molecular Weight330.88 g/mol
Exact Mass330.10
IUPAC NameN-[2-[4-(1-chloroethyl)phenyl]ethyl]-3-methylthieno[2,3-b]pyridin-4-amine
SMILESCc1csc2nccc(NCCc3ccc(C(C)Cl)cc3)c12
InChIInChI=1S/C18H19ClN2S/c1-12-11-22-18-17(12)16(8-10-21-18)20-9-7-14-3-5-15(6-4-14)13(2)19/h3-6,8,10-11,13H,7,9H2,1-2H3,(H,20,21)
InChIKeyPOJPLCCAELJRAY-UHFFFAOYSA-N
XLogP5.56
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.88
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-methyl-N-[2-(4-propan-2-yloxyphenyl)ethyl]thieno[2,3-d]pyrimidin-4-amine
CID 23631985
4-[2-(thieno[3,2-b]pyridin-7-ylamino)ethyl]benzenesulfonamide
CID 71871497
8-methyl-N-[2-(6-methyl-3-pyridinyl)ethyl]quinolin-4-amine
CID 133388769
N-[2-(4-chlorophenyl)ethyl]-1,6-naphthyridin-4-amine
CID 166233204
N-[2-(4-chlorophenyl)ethyl]-1,3-thiazol-2-amine
CID 60658715
N-(2-chloropropyl)-3-methylpyridin-4-amine
CID 65027865
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-chloro-5-methylthieno[2,3-d]pyrimidin-4-amine
CID 18460238
6-chloro-N-[2-(6-methyl-3-pyridinyl)ethyl]quinolin-4-amine
CID 133361385
8-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]quinolin-4-amine
CID 133394536
7-chloro-N-[2-(6-methyl-3-pyridinyl)ethyl]quinolin-4-amine
CID 133354915
N-(2,6-dimethylphenyl)-4-[2-(4-fluorophenyl)ethylamino]pyridine-2-carboxamide
CID 109214209
4-chloro-2-methyl-N-(2-pyridin-4-ylethyl)aniline
CID 114255842

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(1-chloroethyl)phenyl]ethyl]-3-methylthieno[2,3-b]pyridin-4-amine?
The IUPAC name of N-[2-[4-(1-chloroethyl)phenyl]ethyl]-3-methylthieno[2,3-b]pyridin-4-amine (CID 90951620) is N-[2-[4-(1-chloroethyl)phenyl]ethyl]-3-methylthieno[2,3-b]pyridin-4-amine.
What is the SMILES notation for N-[2-[4-(1-chloroethyl)phenyl]ethyl]-3-methylthieno[2,3-b]pyridin-4-amine?
The canonical SMILES for N-[2-[4-(1-chloroethyl)phenyl]ethyl]-3-methylthieno[2,3-b]pyridin-4-amine is Cc1csc2nccc(NCCc3ccc(C(C)Cl)cc3)c12.
What is the InChIKey of N-[2-[4-(1-chloroethyl)phenyl]ethyl]-3-methylthieno[2,3-b]pyridin-4-amine?
The InChIKey is POJPLCCAELJRAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2S/c1-12-11-22-18-17(12)16(8-10-21-18)20-9-7-14-3-5-15(6-4-14)13(2)19/h3-6,8,10-11,13H,7,9H2,1-2H3,(H,20,21).
What are the key properties of N-[2-[4-(1-chloroethyl)phenyl]ethyl]-3-methylthieno[2,3-b]pyridin-4-amine?
N-[2-[4-(1-chloroethyl)phenyl]ethyl]-3-methylthieno[2,3-b]pyridin-4-amine has a molecular weight of 330.88 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(1-chloroethyl)phenyl]ethyl]-3-methylthieno[2,3-b]pyridin-4-amine is sourced from PubChem (CID 90951620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).