3-[[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]amino]propan-1-ol

C12H17N3OS — CID 43770573

IUPAC3-[[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]amino]propan-1-ol
SMILESCn1ccnc1C(NCCCO)c1cccs1
InChIInChI=1S/C12H17N3OS/c1-15-7-6-14-12(15)11(13-5-3-8-16)10-4-2-9-17-10/h2,4,6-7,9,11,13,16H,3,5,8H2,1H3
InChIKeyGKQLTSKWVXSZSN-UHFFFAOYSA-N
MW251.35 g/mol
LogP1.54
Rot. Bonds6

About 3-[[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]amino]propan-1-ol

3-[[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]amino]propan-1-ol (PubChem CID 43770573) has the molecular formula C12H17N3OS and a molecular weight of 251.35 g/mol. Its IUPAC name is 3-[[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]amino]propan-1-ol
PubChem CID43770573
Molecular FormulaC12H17N3OS
Molecular Weight251.35 g/mol
Exact Mass251.11
IUPAC Name3-[[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]amino]propan-1-ol
SMILESCn1ccnc1C(NCCCO)c1cccs1
InChIInChI=1S/C12H17N3OS/c1-15-7-6-14-12(15)11(13-5-3-8-16)10-4-2-9-17-10/h2,4,6-7,9,11,13,16H,3,5,8H2,1H3
InChIKeyGKQLTSKWVXSZSN-UHFFFAOYSA-N
XLogP1.54
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]amino]butan-1-ol
CID 106840967
N',N'-diethyl-N-[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]propane-1,3-diamine
CID 43763148
N-[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]propan-1-amine
CID 43754998
3-ethenoxy-N-[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]propan-1-amine
CID 43771214
N-[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]-2-pyridin-4-ylethanamine
CID 60904183
3-[[furan-2-yl-(1-methylimidazol-2-yl)methyl]amino]propan-1-ol
CID 43770586
ethyl 4-[[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]amino]butanoate
CID 64578919
N-[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]hydroxylamine
CID 82685624
3-methyl-N-[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]but-2-en-1-amine
CID 114154687
N-[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]-2-thiomorpholin-4-ylethanamine
CID 103917506
6-[[furan-2-yl-(1-methylimidazol-2-yl)methyl]amino]hexan-1-ol
CID 107849626
N-ethyl-2-[[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]amino]ethanesulfonamide
CID 103917729

Frequently Asked Questions

What is the IUPAC name of 3-[[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]amino]propan-1-ol?
The IUPAC name of 3-[[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]amino]propan-1-ol (CID 43770573) is 3-[[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]amino]propan-1-ol.
What is the SMILES notation for 3-[[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]amino]propan-1-ol?
The canonical SMILES for 3-[[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]amino]propan-1-ol is Cn1ccnc1C(NCCCO)c1cccs1.
What is the InChIKey of 3-[[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]amino]propan-1-ol?
The InChIKey is GKQLTSKWVXSZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS/c1-15-7-6-14-12(15)11(13-5-3-8-16)10-4-2-9-17-10/h2,4,6-7,9,11,13,16H,3,5,8H2,1H3.
What are the key properties of 3-[[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]amino]propan-1-ol?
3-[[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]amino]propan-1-ol has a molecular weight of 251.35 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]amino]propan-1-ol is sourced from PubChem (CID 43770573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).