[1-[[[5-(4-nitrophenyl)thiophen-2-yl]methylamino]methyl]cyclopropyl]methanol

C16H18N2O3S — CID 111579388

IUPAC[1-[[[5-(4-nitrophenyl)thiophen-2-yl]methylamino]methyl]cyclopropyl]methanol
SMILESO=[N+]([O-])c1ccc(-c2ccc(CNCC3(CO)CC3)s2)cc1
InChIInChI=1S/C16H18N2O3S/c19-11-16(7-8-16)10-17-9-14-5-6-15(22-14)12-1-3-13(4-2-12)18(20)21/h1-6,17,19H,7-11H2
InChIKeyGEPANMDGOSQMBF-UHFFFAOYSA-N
MW318.40 g/mol
LogP3.19
Rot. Bonds7

About [1-[[[5-(4-nitrophenyl)thiophen-2-yl]methylamino]methyl]cyclopropyl]methanol

[1-[[[5-(4-nitrophenyl)thiophen-2-yl]methylamino]methyl]cyclopropyl]methanol (PubChem CID 111579388) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is [1-[[[5-(4-nitrophenyl)thiophen-2-yl]methylamino]methyl]cyclopropyl]methanol.

Molecular Properties

Compound Name[1-[[[5-(4-nitrophenyl)thiophen-2-yl]methylamino]methyl]cyclopropyl]methanol
PubChem CID111579388
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Name[1-[[[5-(4-nitrophenyl)thiophen-2-yl]methylamino]methyl]cyclopropyl]methanol
SMILESO=[N+]([O-])c1ccc(-c2ccc(CNCC3(CO)CC3)s2)cc1
InChIInChI=1S/C16H18N2O3S/c19-11-16(7-8-16)10-17-9-14-5-6-15(22-14)12-1-3-13(4-2-12)18(20)21/h1-6,17,19H,7-11H2
InChIKeyGEPANMDGOSQMBF-UHFFFAOYSA-N
XLogP3.19
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[5-(4-nitrophenyl)thiophen-2-yl]methylamino]propan-1-ol
CID 110929286
2-[[5-(4-nitrophenyl)thiophen-2-yl]methylamino]-N-propylacetamide
CID 119107804
[1-[[(2-chloro-4-nitrophenyl)methylamino]methyl]cyclopropyl]methanol
CID 115454769
(1R)-N-[[5-(4-nitrophenyl)thiophen-2-yl]methyl]-1-phenylethanamine
CID 124690099
2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[[5-(4-nitrophenyl)thiophen-2-yl]methyl]ethanamine
CID 119123017
N-[[5-(4-nitrophenyl)thiophen-2-yl]methyl]oxan-3-amine
CID 119124513
[1-[[(2-bromo-4-nitrophenyl)methylamino]methyl]cyclopentyl]methanol
CID 115359594
[1-[[(2-chloro-6-nitrophenyl)methylamino]methyl]cyclopropyl]methanol
CID 113313226
N-[[5-(4-nitrophenyl)thiophen-2-yl]methyl]-1-(oxolan-2-yl)ethanamine
CID 119108003
[1-[(2-methyl-4-nitroanilino)methyl]cyclopropyl]methanol
CID 79479093
2-methyl-1-[4-[[5-(4-nitrophenyl)thiophen-2-yl]methylamino]piperidin-1-yl]propan-1-one
CID 119107964
[1-[[(4-chloro-3-nitrophenyl)methylamino]methyl]cyclopropyl]methanol
CID 79479604

Frequently Asked Questions

What is the IUPAC name of [1-[[[5-(4-nitrophenyl)thiophen-2-yl]methylamino]methyl]cyclopropyl]methanol?
The IUPAC name of [1-[[[5-(4-nitrophenyl)thiophen-2-yl]methylamino]methyl]cyclopropyl]methanol (CID 111579388) is [1-[[[5-(4-nitrophenyl)thiophen-2-yl]methylamino]methyl]cyclopropyl]methanol.
What is the SMILES notation for [1-[[[5-(4-nitrophenyl)thiophen-2-yl]methylamino]methyl]cyclopropyl]methanol?
The canonical SMILES for [1-[[[5-(4-nitrophenyl)thiophen-2-yl]methylamino]methyl]cyclopropyl]methanol is O=[N+]([O-])c1ccc(-c2ccc(CNCC3(CO)CC3)s2)cc1.
What is the InChIKey of [1-[[[5-(4-nitrophenyl)thiophen-2-yl]methylamino]methyl]cyclopropyl]methanol?
The InChIKey is GEPANMDGOSQMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c19-11-16(7-8-16)10-17-9-14-5-6-15(22-14)12-1-3-13(4-2-12)18(20)21/h1-6,17,19H,7-11H2.
What are the key properties of [1-[[[5-(4-nitrophenyl)thiophen-2-yl]methylamino]methyl]cyclopropyl]methanol?
[1-[[[5-(4-nitrophenyl)thiophen-2-yl]methylamino]methyl]cyclopropyl]methanol has a molecular weight of 318.40 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[[5-(4-nitrophenyl)thiophen-2-yl]methylamino]methyl]cyclopropyl]methanol is sourced from PubChem (CID 111579388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).