2-chloro-N-[(2S)-1-hydroxybutan-2-yl]-N-[(4-methyl-3-nitrophenyl)methyl]acetamide

C14H19ClN2O4 — CID 154879725

IUPAC2-chloro-N-[(2S)-1-hydroxybutan-2-yl]-N-[(4-methyl-3-nitrophenyl)methyl]acetamide
SMILESCC[C@@H](CO)N(Cc1ccc(C)c([N+](=O)[O-])c1)C(=O)CCl
InChIInChI=1S/C14H19ClN2O4/c1-3-12(9-18)16(14(19)7-15)8-11-5-4-10(2)13(6-11)17(20)21/h4-6,12,18H,3,7-9H2,1-2H3/t12-/m0/s1
InChIKeyOZGKNSRTCUNXFS-LBPRGKRZSA-N
MW314.77 g/mol
LogP2.24
Rot. Bonds7

About 2-chloro-N-[(2S)-1-hydroxybutan-2-yl]-N-[(4-methyl-3-nitrophenyl)methyl]acetamide

2-chloro-N-[(2S)-1-hydroxybutan-2-yl]-N-[(4-methyl-3-nitrophenyl)methyl]acetamide (PubChem CID 154879725) has the molecular formula C14H19ClN2O4 and a molecular weight of 314.77 g/mol. Its IUPAC name is 2-chloro-N-[(2S)-1-hydroxybutan-2-yl]-N-[(4-methyl-3-nitrophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[(2S)-1-hydroxybutan-2-yl]-N-[(4-methyl-3-nitrophenyl)methyl]acetamide
PubChem CID154879725
Molecular FormulaC14H19ClN2O4
Molecular Weight314.77 g/mol
Exact Mass314.10
IUPAC Name2-chloro-N-[(2S)-1-hydroxybutan-2-yl]-N-[(4-methyl-3-nitrophenyl)methyl]acetamide
SMILESCC[C@@H](CO)N(Cc1ccc(C)c([N+](=O)[O-])c1)C(=O)CCl
InChIInChI=1S/C14H19ClN2O4/c1-3-12(9-18)16(14(19)7-15)8-11-5-4-10(2)13(6-11)17(20)21/h4-6,12,18H,3,7-9H2,1-2H3/t12-/m0/s1
InChIKeyOZGKNSRTCUNXFS-LBPRGKRZSA-N
XLogP2.24
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

N,N-dimethyl-1-(4-methyl-3-nitrophenyl)methanamine
CID 58723694
4-(bromomethyl)-1-methyl-2-nitrobenzene;(4-methyl-3-nitrophenyl)methanol;tribromophosphane
CID 161039553
1-methyl-2-nitro-4-(nitromethyl)benzene
CID 14871716
(4-methyl-3-nitrophenyl)methanamine
CID 18468134
2-(4-ethylphenyl)-2-[(4-methyl-3-nitrophenyl)methylamino]ethanol
CID 109380448
(2R)-2-[1-(4-methyl-3-nitrophenyl)ethylamino]butan-1-ol
CID 103922644
N-(1-hydroxybutan-2-yl)-4-methyl-3-nitrobenzamide
CID 43390382
methyl (2S)-3-methyl-2-[(4-methyl-3-nitrophenyl)methylamino]butanoate
CID 43776089
2-methyl-5-[(4-methyl-3-nitrophenyl)methylamino]pentan-1-ol
CID 103859629
2-[(4-methyl-3-nitrophenyl)methylamino]acetic acid
CID 43774185
1-(4-methyl-3-nitrophenyl)propan-1-one
CID 23244249
2-[(4-methyl-3-nitrophenyl)methylamino]oxyacetamide
CID 112673285

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2S)-1-hydroxybutan-2-yl]-N-[(4-methyl-3-nitrophenyl)methyl]acetamide?
The IUPAC name of 2-chloro-N-[(2S)-1-hydroxybutan-2-yl]-N-[(4-methyl-3-nitrophenyl)methyl]acetamide (CID 154879725) is 2-chloro-N-[(2S)-1-hydroxybutan-2-yl]-N-[(4-methyl-3-nitrophenyl)methyl]acetamide.
What is the SMILES notation for 2-chloro-N-[(2S)-1-hydroxybutan-2-yl]-N-[(4-methyl-3-nitrophenyl)methyl]acetamide?
The canonical SMILES for 2-chloro-N-[(2S)-1-hydroxybutan-2-yl]-N-[(4-methyl-3-nitrophenyl)methyl]acetamide is CC[C@@H](CO)N(Cc1ccc(C)c([N+](=O)[O-])c1)C(=O)CCl.
What is the InChIKey of 2-chloro-N-[(2S)-1-hydroxybutan-2-yl]-N-[(4-methyl-3-nitrophenyl)methyl]acetamide?
The InChIKey is OZGKNSRTCUNXFS-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19ClN2O4/c1-3-12(9-18)16(14(19)7-15)8-11-5-4-10(2)13(6-11)17(20)21/h4-6,12,18H,3,7-9H2,1-2H3/t12-/m0/s1.
What are the key properties of 2-chloro-N-[(2S)-1-hydroxybutan-2-yl]-N-[(4-methyl-3-nitrophenyl)methyl]acetamide?
2-chloro-N-[(2S)-1-hydroxybutan-2-yl]-N-[(4-methyl-3-nitrophenyl)methyl]acetamide has a molecular weight of 314.77 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2S)-1-hydroxybutan-2-yl]-N-[(4-methyl-3-nitrophenyl)methyl]acetamide is sourced from PubChem (CID 154879725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).