(3R)-2,2-dimethyl-N-[(7-methyl-1-benzothiophen-2-yl)methyl]-4-propylhept-6-yn-3-amine

C22H31NS — CID 121427483

IUPAC(3R)-2,2-dimethyl-N-[(7-methyl-1-benzothiophen-2-yl)methyl]-4-propylhept-6-yn-3-amine
SMILESC#CCC(CCC)[C@@H](NCc1cc2cccc(C)c2s1)C(C)(C)C
InChIInChI=1S/C22H31NS/c1-7-10-17(11-8-2)21(22(4,5)6)23-15-19-14-18-13-9-12-16(3)20(18)24-19/h1,9,12-14,17,21,23H,8,10-11,15H2,2-6H3/t17?,21-/m1/s1
InChIKeyKBTXYWFAFCVENU-FBLFFUNLSA-N
MW341.56 g/mol
LogP6.15
Rot. Bonds7

About (3R)-2,2-dimethyl-N-[(7-methyl-1-benzothiophen-2-yl)methyl]-4-propylhept-6-yn-3-amine

(3R)-2,2-dimethyl-N-[(7-methyl-1-benzothiophen-2-yl)methyl]-4-propylhept-6-yn-3-amine (PubChem CID 121427483) has the molecular formula C22H31NS and a molecular weight of 341.56 g/mol. Its IUPAC name is (3R)-2,2-dimethyl-N-[(7-methyl-1-benzothiophen-2-yl)methyl]-4-propylhept-6-yn-3-amine.

Molecular Properties

Compound Name(3R)-2,2-dimethyl-N-[(7-methyl-1-benzothiophen-2-yl)methyl]-4-propylhept-6-yn-3-amine
PubChem CID121427483
Molecular FormulaC22H31NS
Molecular Weight341.56 g/mol
Exact Mass341.22
IUPAC Name(3R)-2,2-dimethyl-N-[(7-methyl-1-benzothiophen-2-yl)methyl]-4-propylhept-6-yn-3-amine
SMILESC#CCC(CCC)[C@@H](NCc1cc2cccc(C)c2s1)C(C)(C)C
InChIInChI=1S/C22H31NS/c1-7-10-17(11-8-2)21(22(4,5)6)23-15-19-14-18-13-9-12-16(3)20(18)24-19/h1,9,12-14,17,21,23H,8,10-11,15H2,2-6H3/t17?,21-/m1/s1
InChIKeyKBTXYWFAFCVENU-FBLFFUNLSA-N
XLogP6.15
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.56
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-2,2-dimethyl-N-[(7-methyl-1-benzothiophen-2-yl)methyl]-4-propylhept-6-yn-3-amine?
The IUPAC name of (3R)-2,2-dimethyl-N-[(7-methyl-1-benzothiophen-2-yl)methyl]-4-propylhept-6-yn-3-amine (CID 121427483) is (3R)-2,2-dimethyl-N-[(7-methyl-1-benzothiophen-2-yl)methyl]-4-propylhept-6-yn-3-amine.
What is the SMILES notation for (3R)-2,2-dimethyl-N-[(7-methyl-1-benzothiophen-2-yl)methyl]-4-propylhept-6-yn-3-amine?
The canonical SMILES for (3R)-2,2-dimethyl-N-[(7-methyl-1-benzothiophen-2-yl)methyl]-4-propylhept-6-yn-3-amine is C#CCC(CCC)[C@@H](NCc1cc2cccc(C)c2s1)C(C)(C)C.
What is the InChIKey of (3R)-2,2-dimethyl-N-[(7-methyl-1-benzothiophen-2-yl)methyl]-4-propylhept-6-yn-3-amine?
The InChIKey is KBTXYWFAFCVENU-FBLFFUNLSA-N. The full InChI is InChI=1S/C22H31NS/c1-7-10-17(11-8-2)21(22(4,5)6)23-15-19-14-18-13-9-12-16(3)20(18)24-19/h1,9,12-14,17,21,23H,8,10-11,15H2,2-6H3/t17?,21-/m1/s1.
What are the key properties of (3R)-2,2-dimethyl-N-[(7-methyl-1-benzothiophen-2-yl)methyl]-4-propylhept-6-yn-3-amine?
(3R)-2,2-dimethyl-N-[(7-methyl-1-benzothiophen-2-yl)methyl]-4-propylhept-6-yn-3-amine has a molecular weight of 341.56 g/mol, XLogP of 6.15, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2,2-dimethyl-N-[(7-methyl-1-benzothiophen-2-yl)methyl]-4-propylhept-6-yn-3-amine is sourced from PubChem (CID 121427483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).