N-[4-[2-methyl-5-(propylaminomethyl)thiophen-3-yl]butyl]cyclopropanamine

C16H28N2S — CID 80729000

IUPACN-[4-[2-methyl-5-(propylaminomethyl)thiophen-3-yl]butyl]cyclopropanamine
SMILESCCCNCc1cc(CCCCNC2CC2)c(C)s1
InChIInChI=1S/C16H28N2S/c1-3-9-17-12-16-11-14(13(2)19-16)6-4-5-10-18-15-7-8-15/h11,15,17-18H,3-10,12H2,1-2H3
InChIKeyCPFHAAAQGPWBPE-UHFFFAOYSA-N
MW280.48 g/mol
LogP3.63
Rot. Bonds10

About N-[4-[2-methyl-5-(propylaminomethyl)thiophen-3-yl]butyl]cyclopropanamine

N-[4-[2-methyl-5-(propylaminomethyl)thiophen-3-yl]butyl]cyclopropanamine (PubChem CID 80729000) has the molecular formula C16H28N2S and a molecular weight of 280.48 g/mol. Its IUPAC name is N-[4-[2-methyl-5-(propylaminomethyl)thiophen-3-yl]butyl]cyclopropanamine.

Molecular Properties

Compound NameN-[4-[2-methyl-5-(propylaminomethyl)thiophen-3-yl]butyl]cyclopropanamine
PubChem CID80729000
Molecular FormulaC16H28N2S
Molecular Weight280.48 g/mol
Exact Mass280.20
IUPAC NameN-[4-[2-methyl-5-(propylaminomethyl)thiophen-3-yl]butyl]cyclopropanamine
SMILESCCCNCc1cc(CCCCNC2CC2)c(C)s1
InChIInChI=1S/C16H28N2S/c1-3-9-17-12-16-11-14(13(2)19-16)6-4-5-10-18-15-7-8-15/h11,15,17-18H,3-10,12H2,1-2H3
InChIKeyCPFHAAAQGPWBPE-UHFFFAOYSA-N
XLogP3.63
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.48
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 N-[4-[2-methyl-5-(propylaminomethyl)thiophen-3-yl]butyl]cyclopropanamine?
The IUPAC name of N-[4-[2-methyl-5-(propylaminomethyl)thiophen-3-yl]butyl]cyclopropanamine (CID 80729000) is N-[4-[2-methyl-5-(propylaminomethyl)thiophen-3-yl]butyl]cyclopropanamine.
What is the SMILES notation for N-[4-[2-methyl-5-(propylaminomethyl)thiophen-3-yl]butyl]cyclopropanamine?
The canonical SMILES for N-[4-[2-methyl-5-(propylaminomethyl)thiophen-3-yl]butyl]cyclopropanamine is CCCNCc1cc(CCCCNC2CC2)c(C)s1.
What is the InChIKey of N-[4-[2-methyl-5-(propylaminomethyl)thiophen-3-yl]butyl]cyclopropanamine?
The InChIKey is CPFHAAAQGPWBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2S/c1-3-9-17-12-16-11-14(13(2)19-16)6-4-5-10-18-15-7-8-15/h11,15,17-18H,3-10,12H2,1-2H3.
What are the key properties of N-[4-[2-methyl-5-(propylaminomethyl)thiophen-3-yl]butyl]cyclopropanamine?
N-[4-[2-methyl-5-(propylaminomethyl)thiophen-3-yl]butyl]cyclopropanamine has a molecular weight of 280.48 g/mol, XLogP of 3.63, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-methyl-5-(propylaminomethyl)thiophen-3-yl]butyl]cyclopropanamine is sourced from PubChem (CID 80729000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).