N-[(3-cyclopropylimidazol-4-yl)methyl]-2-thiophen-3-ylethanamine

C13H17N3S — CID 66140786

IUPACN-[(3-cyclopropylimidazol-4-yl)methyl]-2-thiophen-3-ylethanamine
SMILESc1cc(CCNCc2cncn2C2CC2)cs1
InChIInChI=1S/C13H17N3S/c1-2-12(1)16-10-15-8-13(16)7-14-5-3-11-4-6-17-9-11/h4,6,8-10,12,14H,1-3,5,7H2
InChIKeySQRWNDXIOVDDRW-UHFFFAOYSA-N
MW247.37 g/mol
LogP2.61
Rot. Bonds6

About N-[(3-cyclopropylimidazol-4-yl)methyl]-2-thiophen-3-ylethanamine

N-[(3-cyclopropylimidazol-4-yl)methyl]-2-thiophen-3-ylethanamine (PubChem CID 66140786) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is N-[(3-cyclopropylimidazol-4-yl)methyl]-2-thiophen-3-ylethanamine.

Molecular Properties

Compound NameN-[(3-cyclopropylimidazol-4-yl)methyl]-2-thiophen-3-ylethanamine
PubChem CID66140786
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC NameN-[(3-cyclopropylimidazol-4-yl)methyl]-2-thiophen-3-ylethanamine
SMILESc1cc(CCNCc2cncn2C2CC2)cs1
InChIInChI=1S/C13H17N3S/c1-2-12(1)16-10-15-8-13(16)7-14-5-3-11-4-6-17-9-11/h4,6,8-10,12,14H,1-3,5,7H2
InChIKeySQRWNDXIOVDDRW-UHFFFAOYSA-N
XLogP2.61
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 52.61
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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Related Compounds

N-[(3-cyclopropylimidazol-4-yl)methyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanamine
CID 66139811
4-[[(3-cyclopropylimidazol-4-yl)methylamino]methyl]phenol
CID 114331505
N-[(1-cyclohexylpyrazol-3-yl)methyl]-2-thiophen-3-ylethanamine
CID 64801637
N-[(3-cyclopropylimidazol-4-yl)methyl]-5-methylsulfanylpentan-1-amine
CID 114126843
2-[(3-cyclopropylimidazol-4-yl)methylamino]ethylurea
CID 83109168
3-[(3-cyclopropylimidazol-4-yl)methylamino]propane-1-sulfonamide
CID 66140791
N-[(3-cyclopropylimidazol-4-yl)methyl]-3-phenoxypropan-1-amine
CID 66140006
N-[(3-cyclopropylimidazol-4-yl)methyl]prop-2-yn-1-amine
CID 66163065
N-[2-[(3-cyclopropylimidazol-4-yl)methylamino]ethyl]-2-methylpropanamide
CID 66162278
N-[(1-methylpyrrol-2-yl)methyl]-2-thiophen-3-ylethanamine
CID 62132424
N-[(3-cyclopropylimidazol-4-yl)methyl]-2,3-dimethylbutan-1-amine
CID 66140601
1-(3-cyclopropylimidazol-4-yl)-N-phenylmethoxymethanamine
CID 66154060

Frequently Asked Questions

What is the IUPAC name of N-[(3-cyclopropylimidazol-4-yl)methyl]-2-thiophen-3-ylethanamine?
The IUPAC name of N-[(3-cyclopropylimidazol-4-yl)methyl]-2-thiophen-3-ylethanamine (CID 66140786) is N-[(3-cyclopropylimidazol-4-yl)methyl]-2-thiophen-3-ylethanamine.
What is the SMILES notation for N-[(3-cyclopropylimidazol-4-yl)methyl]-2-thiophen-3-ylethanamine?
The canonical SMILES for N-[(3-cyclopropylimidazol-4-yl)methyl]-2-thiophen-3-ylethanamine is c1cc(CCNCc2cncn2C2CC2)cs1.
What is the InChIKey of N-[(3-cyclopropylimidazol-4-yl)methyl]-2-thiophen-3-ylethanamine?
The InChIKey is SQRWNDXIOVDDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-2-12(1)16-10-15-8-13(16)7-14-5-3-11-4-6-17-9-11/h4,6,8-10,12,14H,1-3,5,7H2.
What are the key properties of N-[(3-cyclopropylimidazol-4-yl)methyl]-2-thiophen-3-ylethanamine?
N-[(3-cyclopropylimidazol-4-yl)methyl]-2-thiophen-3-ylethanamine has a molecular weight of 247.37 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyclopropylimidazol-4-yl)methyl]-2-thiophen-3-ylethanamine is sourced from PubChem (CID 66140786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).