N-[[4-[[bis(cyclopropylmethyl)amino]methyl]-5-methylthiophen-2-yl]methyl]propan-1-amine

C18H30N2S — CID 80719418

IUPACN-[[4-[[bis(cyclopropylmethyl)amino]methyl]-5-methylthiophen-2-yl]methyl]propan-1-amine
SMILESCCCNCc1cc(CN(CC2CC2)CC2CC2)c(C)s1
InChIInChI=1S/C18H30N2S/c1-3-8-19-10-18-9-17(14(2)21-18)13-20(11-15-4-5-15)12-16-6-7-16/h9,15-16,19H,3-8,10-13H2,1-2H3
InChIKeyBYFMIYSAUZYPSN-UHFFFAOYSA-N
MW306.52 g/mol
LogP4.18
Rot. Bonds10

About N-[[4-[[bis(cyclopropylmethyl)amino]methyl]-5-methylthiophen-2-yl]methyl]propan-1-amine

N-[[4-[[bis(cyclopropylmethyl)amino]methyl]-5-methylthiophen-2-yl]methyl]propan-1-amine (PubChem CID 80719418) has the molecular formula C18H30N2S and a molecular weight of 306.52 g/mol. Its IUPAC name is N-[[4-[[bis(cyclopropylmethyl)amino]methyl]-5-methylthiophen-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-[[bis(cyclopropylmethyl)amino]methyl]-5-methylthiophen-2-yl]methyl]propan-1-amine
PubChem CID80719418
Molecular FormulaC18H30N2S
Molecular Weight306.52 g/mol
Exact Mass306.21
IUPAC NameN-[[4-[[bis(cyclopropylmethyl)amino]methyl]-5-methylthiophen-2-yl]methyl]propan-1-amine
SMILESCCCNCc1cc(CN(CC2CC2)CC2CC2)c(C)s1
InChIInChI=1S/C18H30N2S/c1-3-8-19-10-18-9-17(14(2)21-18)13-20(11-15-4-5-15)12-16-6-7-16/h9,15-16,19H,3-8,10-13H2,1-2H3
InChIKeyBYFMIYSAUZYPSN-UHFFFAOYSA-N
XLogP4.18
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.52
LogP ≤ 54.18
H-Bond Donors ≤ 51
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-[[bis(cyclopropylmethyl)amino]methyl]-5-methylthiophen-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[4-[[bis(cyclopropylmethyl)amino]methyl]-5-methylthiophen-2-yl]methyl]propan-1-amine (CID 80719418) is N-[[4-[[bis(cyclopropylmethyl)amino]methyl]-5-methylthiophen-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-[[bis(cyclopropylmethyl)amino]methyl]-5-methylthiophen-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-[[bis(cyclopropylmethyl)amino]methyl]-5-methylthiophen-2-yl]methyl]propan-1-amine is CCCNCc1cc(CN(CC2CC2)CC2CC2)c(C)s1.
What is the InChIKey of N-[[4-[[bis(cyclopropylmethyl)amino]methyl]-5-methylthiophen-2-yl]methyl]propan-1-amine?
The InChIKey is BYFMIYSAUZYPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2S/c1-3-8-19-10-18-9-17(14(2)21-18)13-20(11-15-4-5-15)12-16-6-7-16/h9,15-16,19H,3-8,10-13H2,1-2H3.
What are the key properties of N-[[4-[[bis(cyclopropylmethyl)amino]methyl]-5-methylthiophen-2-yl]methyl]propan-1-amine?
N-[[4-[[bis(cyclopropylmethyl)amino]methyl]-5-methylthiophen-2-yl]methyl]propan-1-amine has a molecular weight of 306.52 g/mol, XLogP of 4.18, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[bis(cyclopropylmethyl)amino]methyl]-5-methylthiophen-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 80719418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).