2-[3-methylbut-2-enyl(thiophen-3-ylmethyl)amino]butan-1-ol

C14H23NOS — CID 46999102

IUPAC2-[3-methylbut-2-enyl(thiophen-3-ylmethyl)amino]butan-1-ol
SMILESCCC(CO)N(CC=C(C)C)Cc1ccsc1
InChIInChI=1S/C14H23NOS/c1-4-14(10-16)15(7-5-12(2)3)9-13-6-8-17-11-13/h5-6,8,11,14,16H,4,7,9-10H2,1-3H3
InChIKeyLSALKIABOKVYNL-UHFFFAOYSA-N
MW253.41 g/mol
LogP3.29
Rot. Bonds7

About 2-[3-methylbut-2-enyl(thiophen-3-ylmethyl)amino]butan-1-ol

2-[3-methylbut-2-enyl(thiophen-3-ylmethyl)amino]butan-1-ol (PubChem CID 46999102) has the molecular formula C14H23NOS and a molecular weight of 253.41 g/mol. Its IUPAC name is 2-[3-methylbut-2-enyl(thiophen-3-ylmethyl)amino]butan-1-ol.

Molecular Properties

Compound Name2-[3-methylbut-2-enyl(thiophen-3-ylmethyl)amino]butan-1-ol
PubChem CID46999102
Molecular FormulaC14H23NOS
Molecular Weight253.41 g/mol
Exact Mass253.15
IUPAC Name2-[3-methylbut-2-enyl(thiophen-3-ylmethyl)amino]butan-1-ol
SMILESCCC(CO)N(CC=C(C)C)Cc1ccsc1
InChIInChI=1S/C14H23NOS/c1-4-14(10-16)15(7-5-12(2)3)9-13-6-8-17-11-13/h5-6,8,11,14,16H,4,7,9-10H2,1-3H3
InChIKeyLSALKIABOKVYNL-UHFFFAOYSA-N
XLogP3.29
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-Isopropyl-4-(3-thienylmethyl)piperazin-2-yl]ethanol
CID 16190141
2-[1-(3-Methylbutyl)-4-(3-thienylmethyl)-2-piperazinyl]ethanol
CID 16187229
2-[(Cyclopropylmethyl)(3-thienylmethyl)amino]butan-1-ol
CID 46990204
2-Methyl-2-{[(thiophen-3-yl)methyl]amino}propan-1-ol
CID 4723833
2-(Thiophen-3-ylmethylamino)ethanol
CID 4723832
1-[Sec-butyl(3-thienylmethyl)amino]-3-isobutoxy-2-propanol
CID 46007291
(3S*,4S*)-4-(4-methylpiperazin-1-yl)-1-(3-thienylmethyl)pyrrolidin-3-ol
CID 77081971
(3S,4S)-4-fluoro-1-(thiophen-3-ylmethyl)pyrrolidin-3-ol
CID 164636247
2-[(3-Thienylmethyl)(4,4,4-trifluorobutyl)amino]butan-1-ol
CID 50978911
(2S)-2-[thiophen-3-ylmethyl(4,4,4-trifluorobutyl)amino]butan-1-ol
CID 52398256
(2R)-2-[thiophen-3-ylmethyl(4,4,4-trifluorobutyl)amino]butan-1-ol
CID 52398258
1,1,1-Trifluoro-3-[methyl(thiophen-3-ylmethyl)amino]propan-2-ol
CID 63899583

Frequently Asked Questions

What is the IUPAC name of 2-[3-methylbut-2-enyl(thiophen-3-ylmethyl)amino]butan-1-ol?
The IUPAC name of 2-[3-methylbut-2-enyl(thiophen-3-ylmethyl)amino]butan-1-ol (CID 46999102) is 2-[3-methylbut-2-enyl(thiophen-3-ylmethyl)amino]butan-1-ol.
What is the SMILES notation for 2-[3-methylbut-2-enyl(thiophen-3-ylmethyl)amino]butan-1-ol?
The canonical SMILES for 2-[3-methylbut-2-enyl(thiophen-3-ylmethyl)amino]butan-1-ol is CCC(CO)N(CC=C(C)C)Cc1ccsc1.
What is the InChIKey of 2-[3-methylbut-2-enyl(thiophen-3-ylmethyl)amino]butan-1-ol?
The InChIKey is LSALKIABOKVYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NOS/c1-4-14(10-16)15(7-5-12(2)3)9-13-6-8-17-11-13/h5-6,8,11,14,16H,4,7,9-10H2,1-3H3.
What are the key properties of 2-[3-methylbut-2-enyl(thiophen-3-ylmethyl)amino]butan-1-ol?
2-[3-methylbut-2-enyl(thiophen-3-ylmethyl)amino]butan-1-ol has a molecular weight of 253.41 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methylbut-2-enyl(thiophen-3-ylmethyl)amino]butan-1-ol is sourced from PubChem (CID 46999102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).