(1R)-1-[4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-nitrophenyl]ethanol

C14H15ClN2O3S — CID 63371163

IUPAC(1R)-1-[4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-nitrophenyl]ethanol
SMILESC[C@@H](O)c1ccc(N(C)Cc2ccc(Cl)s2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H15ClN2O3S/c1-9(18)10-3-5-12(13(7-10)17(19)20)16(2)8-11-4-6-14(15)21-11/h3-7,9,18H,8H2,1-2H3/t9-/m1/s1
InChIKeyGZTJOSVQGHRXFT-SECBINFHSA-N
MW326.81 g/mol
LogP4.00
Rot. Bonds5

About (1R)-1-[4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-nitrophenyl]ethanol

(1R)-1-[4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-nitrophenyl]ethanol (PubChem CID 63371163) has the molecular formula C14H15ClN2O3S and a molecular weight of 326.81 g/mol. Its IUPAC name is (1R)-1-[4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-nitrophenyl]ethanol.

Molecular Properties

Compound Name(1R)-1-[4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-nitrophenyl]ethanol
PubChem CID63371163
Molecular FormulaC14H15ClN2O3S
Molecular Weight326.81 g/mol
Exact Mass326.05
IUPAC Name(1R)-1-[4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-nitrophenyl]ethanol
SMILESC[C@@H](O)c1ccc(N(C)Cc2ccc(Cl)s2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H15ClN2O3S/c1-9(18)10-3-5-12(13(7-10)17(19)20)16(2)8-11-4-6-14(15)21-11/h3-7,9,18H,8H2,1-2H3/t9-/m1/s1
InChIKeyGZTJOSVQGHRXFT-SECBINFHSA-N
XLogP4.00
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.81
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-nitrobenzoic acid
CID 60651614
1-[4-[methyl(thiophen-2-ylmethyl)amino]-3-nitrophenyl]ethanol
CID 43527708
(1S)-1-[4-[methyl(thiophen-2-ylmethyl)amino]-3-nitrophenyl]ethanol
CID 78939622
1-[4-[methyl(propyl)amino]-3-nitrophenyl]ethanol
CID 43506171
(1S)-1-[4-[methyl(propyl)amino]-3-nitrophenyl]ethanol
CID 78939538
(1R)-1-[4-[methyl(1,3-thiazol-4-ylmethyl)amino]-3-nitrophenyl]ethanol
CID 63372740
(1R)-1-[4-[2-methoxyethyl(methyl)amino]-3-nitrophenyl]ethanol
CID 63371360
(1S)-1-[4-[2-methoxyethyl(methyl)amino]-3-nitrophenyl]ethanol
CID 78940068
(1R)-1-[4-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]-3-nitrophenyl]ethanol
CID 78952529
(1R)-1-[4-[methyl(pyridin-2-ylmethyl)amino]-3-nitrophenyl]ethanol
CID 63370919
(1S)-1-[4-[methyl(3,3,3-trifluoropropyl)amino]-3-nitrophenyl]ethanol
CID 79009451
(1S)-1-[4-[2-ethoxyethyl(methyl)amino]-3-nitrophenyl]ethanol
CID 81057163

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-nitrophenyl]ethanol?
The IUPAC name of (1R)-1-[4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-nitrophenyl]ethanol (CID 63371163) is (1R)-1-[4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-nitrophenyl]ethanol.
What is the SMILES notation for (1R)-1-[4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-nitrophenyl]ethanol?
The canonical SMILES for (1R)-1-[4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-nitrophenyl]ethanol is C[C@@H](O)c1ccc(N(C)Cc2ccc(Cl)s2)c([N+](=O)[O-])c1.
What is the InChIKey of (1R)-1-[4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-nitrophenyl]ethanol?
The InChIKey is GZTJOSVQGHRXFT-SECBINFHSA-N. The full InChI is InChI=1S/C14H15ClN2O3S/c1-9(18)10-3-5-12(13(7-10)17(19)20)16(2)8-11-4-6-14(15)21-11/h3-7,9,18H,8H2,1-2H3/t9-/m1/s1.
What are the key properties of (1R)-1-[4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-nitrophenyl]ethanol?
(1R)-1-[4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-nitrophenyl]ethanol has a molecular weight of 326.81 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-nitrophenyl]ethanol is sourced from PubChem (CID 63371163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).