2-amino-4-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]phenol

C15H18N2OS — CID 61434075

IUPAC2-amino-4-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]phenol
SMILESNc1cc(CN(Cc2ccsc2)C2CC2)ccc1O
InChIInChI=1S/C15H18N2OS/c16-14-7-11(1-4-15(14)18)8-17(13-2-3-13)9-12-5-6-19-10-12/h1,4-7,10,13,18H,2-3,8-9,16H2
InChIKeyDVWRTOABUNQGRS-UHFFFAOYSA-N
MW274.39 g/mol
LogP3.20
Rot. Bonds5

About 2-amino-4-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]phenol

2-amino-4-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]phenol (PubChem CID 61434075) has the molecular formula C15H18N2OS and a molecular weight of 274.39 g/mol. Its IUPAC name is 2-amino-4-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]phenol.

Molecular Properties

Compound Name2-amino-4-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]phenol
PubChem CID61434075
Molecular FormulaC15H18N2OS
Molecular Weight274.39 g/mol
Exact Mass274.11
IUPAC Name2-amino-4-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]phenol
SMILESNc1cc(CN(Cc2ccsc2)C2CC2)ccc1O
InChIInChI=1S/C15H18N2OS/c16-14-7-11(1-4-15(14)18)8-17(13-2-3-13)9-12-5-6-19-10-12/h1,4-7,10,13,18H,2-3,8-9,16H2
InChIKeyDVWRTOABUNQGRS-UHFFFAOYSA-N
XLogP3.20
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]phenol
CID 61434027
5-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]-2-methoxyaniline
CID 61433786
3-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]aniline
CID 43646266
2-[cyclopropyl(thiophen-3-ylmethyl)amino]acetamide
CID 47288219
N-[(4-iodophenyl)methyl]-N-(thiophen-3-ylmethyl)cyclopropanamine
CID 65478755
5-bromo-2-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]aniline
CID 79712882
N-[[2-(aminomethyl)phenyl]methyl]-N-(thiophen-3-ylmethyl)cyclopropanamine
CID 61433648
6-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]pyridin-2-amine
CID 79243021
N-(2-chloroethyl)-N-(thiophen-3-ylmethyl)cyclopropanamine
CID 61435255
4-[cyclopropyl(thiophen-3-ylmethyl)amino]butan-1-ol
CID 61435347
4-[cyclopropyl(thiophen-3-ylmethyl)amino]but-2-enoic acid
CID 76940728
N-[(6-chloro-3-pyridinyl)methyl]-N-(thiophen-3-ylmethyl)cyclopropanamine
CID 61434645

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]phenol?
The IUPAC name of 2-amino-4-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]phenol (CID 61434075) is 2-amino-4-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]phenol.
What is the SMILES notation for 2-amino-4-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]phenol?
The canonical SMILES for 2-amino-4-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]phenol is Nc1cc(CN(Cc2ccsc2)C2CC2)ccc1O.
What is the InChIKey of 2-amino-4-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]phenol?
The InChIKey is DVWRTOABUNQGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2OS/c16-14-7-11(1-4-15(14)18)8-17(13-2-3-13)9-12-5-6-19-10-12/h1,4-7,10,13,18H,2-3,8-9,16H2.
What are the key properties of 2-amino-4-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]phenol?
2-amino-4-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]phenol has a molecular weight of 274.39 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]phenol is sourced from PubChem (CID 61434075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).