3-(cyclopropylmethoxy)-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]propan-1-amine

C16H21NOS2 — CID 43433718

IUPAC3-(cyclopropylmethoxy)-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]propan-1-amine
SMILESc1csc(-c2csc(CNCCCOCC3CC3)c2)c1
InChIInChI=1S/C16H21NOS2/c1-3-16(19-8-1)14-9-15(20-12-14)10-17-6-2-7-18-11-13-4-5-13/h1,3,8-9,12-13,17H,2,4-7,10-11H2
InChIKeyVOOBVAFEJJKFAB-UHFFFAOYSA-N
MW307.48 g/mol
LogP4.38
Rot. Bonds9

About 3-(cyclopropylmethoxy)-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]propan-1-amine

3-(cyclopropylmethoxy)-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]propan-1-amine (PubChem CID 43433718) has the molecular formula C16H21NOS2 and a molecular weight of 307.48 g/mol. Its IUPAC name is 3-(cyclopropylmethoxy)-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound Name3-(cyclopropylmethoxy)-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]propan-1-amine
PubChem CID43433718
Molecular FormulaC16H21NOS2
Molecular Weight307.48 g/mol
Exact Mass307.11
IUPAC Name3-(cyclopropylmethoxy)-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]propan-1-amine
SMILESc1csc(-c2csc(CNCCCOCC3CC3)c2)c1
InChIInChI=1S/C16H21NOS2/c1-3-16(19-8-1)14-9-15(20-12-14)10-17-6-2-7-18-11-13-4-5-13/h1,3,8-9,12-13,17H,2,4-7,10-11H2
InChIKeyVOOBVAFEJJKFAB-UHFFFAOYSA-N
XLogP4.38
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.48
LogP ≤ 54.38
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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Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethoxy)-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]propan-1-amine?
The IUPAC name of 3-(cyclopropylmethoxy)-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]propan-1-amine (CID 43433718) is 3-(cyclopropylmethoxy)-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]propan-1-amine.
What is the SMILES notation for 3-(cyclopropylmethoxy)-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]propan-1-amine?
The canonical SMILES for 3-(cyclopropylmethoxy)-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]propan-1-amine is c1csc(-c2csc(CNCCCOCC3CC3)c2)c1.
What is the InChIKey of 3-(cyclopropylmethoxy)-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]propan-1-amine?
The InChIKey is VOOBVAFEJJKFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NOS2/c1-3-16(19-8-1)14-9-15(20-12-14)10-17-6-2-7-18-11-13-4-5-13/h1,3,8-9,12-13,17H,2,4-7,10-11H2.
What are the key properties of 3-(cyclopropylmethoxy)-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]propan-1-amine?
3-(cyclopropylmethoxy)-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]propan-1-amine has a molecular weight of 307.48 g/mol, XLogP of 4.38, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethoxy)-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 43433718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).