N-[2-[4-[(2-chlorophenyl)methyl]-2,2-dimethyloxan-4-yl]ethyl]-1-thiophen-2-ylethanamine

C22H30ClNOS — CID 3338232

IUPACN-[2-[4-[(2-chlorophenyl)methyl]-2,2-dimethyloxan-4-yl]ethyl]-1-thiophen-2-ylethanamine
SMILESCC(NCCC1(Cc2ccccc2Cl)CCOC(C)(C)C1)c1cccs1
InChIInChI=1S/C22H30ClNOS/c1-17(20-9-6-14-26-20)24-12-10-22(11-13-25-21(2,3)16-22)15-18-7-4-5-8-19(18)23/h4-9,14,17,24H,10-13,15-16H2,1-3H3
InChIKeyQVQRRMIYBOJUJA-UHFFFAOYSA-N
MW392.01 g/mol
LogP6.26
Rot. Bonds7

About N-[2-[4-[(2-chlorophenyl)methyl]-2,2-dimethyloxan-4-yl]ethyl]-1-thiophen-2-ylethanamine

N-[2-[4-[(2-chlorophenyl)methyl]-2,2-dimethyloxan-4-yl]ethyl]-1-thiophen-2-ylethanamine (PubChem CID 3338232) has the molecular formula C22H30ClNOS and a molecular weight of 392.01 g/mol. Its IUPAC name is N-[2-[4-[(2-chlorophenyl)methyl]-2,2-dimethyloxan-4-yl]ethyl]-1-thiophen-2-ylethanamine.

Molecular Properties

Compound NameN-[2-[4-[(2-chlorophenyl)methyl]-2,2-dimethyloxan-4-yl]ethyl]-1-thiophen-2-ylethanamine
PubChem CID3338232
Molecular FormulaC22H30ClNOS
Molecular Weight392.01 g/mol
Exact Mass391.17
IUPAC NameN-[2-[4-[(2-chlorophenyl)methyl]-2,2-dimethyloxan-4-yl]ethyl]-1-thiophen-2-ylethanamine
SMILESCC(NCCC1(Cc2ccccc2Cl)CCOC(C)(C)C1)c1cccs1
InChIInChI=1S/C22H30ClNOS/c1-17(20-9-6-14-26-20)24-12-10-22(11-13-25-21(2,3)16-22)15-18-7-4-5-8-19(18)23/h4-9,14,17,24H,10-13,15-16H2,1-3H3
InChIKeyQVQRRMIYBOJUJA-UHFFFAOYSA-N
XLogP6.26
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.01
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(2-chlorophenyl)methyl]-2,2-dimethyloxan-4-yl]ethyl]-1-thiophen-2-ylethanamine?
The IUPAC name of N-[2-[4-[(2-chlorophenyl)methyl]-2,2-dimethyloxan-4-yl]ethyl]-1-thiophen-2-ylethanamine (CID 3338232) is N-[2-[4-[(2-chlorophenyl)methyl]-2,2-dimethyloxan-4-yl]ethyl]-1-thiophen-2-ylethanamine.
What is the SMILES notation for N-[2-[4-[(2-chlorophenyl)methyl]-2,2-dimethyloxan-4-yl]ethyl]-1-thiophen-2-ylethanamine?
The canonical SMILES for N-[2-[4-[(2-chlorophenyl)methyl]-2,2-dimethyloxan-4-yl]ethyl]-1-thiophen-2-ylethanamine is CC(NCCC1(Cc2ccccc2Cl)CCOC(C)(C)C1)c1cccs1.
What is the InChIKey of N-[2-[4-[(2-chlorophenyl)methyl]-2,2-dimethyloxan-4-yl]ethyl]-1-thiophen-2-ylethanamine?
The InChIKey is QVQRRMIYBOJUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClNOS/c1-17(20-9-6-14-26-20)24-12-10-22(11-13-25-21(2,3)16-22)15-18-7-4-5-8-19(18)23/h4-9,14,17,24H,10-13,15-16H2,1-3H3.
What are the key properties of N-[2-[4-[(2-chlorophenyl)methyl]-2,2-dimethyloxan-4-yl]ethyl]-1-thiophen-2-ylethanamine?
N-[2-[4-[(2-chlorophenyl)methyl]-2,2-dimethyloxan-4-yl]ethyl]-1-thiophen-2-ylethanamine has a molecular weight of 392.01 g/mol, XLogP of 6.26, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(2-chlorophenyl)methyl]-2,2-dimethyloxan-4-yl]ethyl]-1-thiophen-2-ylethanamine is sourced from PubChem (CID 3338232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).