2-[N-butyl-2-chloro-4-[(1R)-1-hydroxyethyl]anilino]acetamide

C14H21ClN2O2 — CID 78940689

IUPAC2-[N-butyl-2-chloro-4-[(1R)-1-hydroxyethyl]anilino]acetamide
SMILESCCCCN(CC(N)=O)c1ccc([C@@H](C)O)cc1Cl
InChIInChI=1S/C14H21ClN2O2/c1-3-4-7-17(9-14(16)19)13-6-5-11(10(2)18)8-12(13)15/h5-6,8,10,18H,3-4,7,9H2,1-2H3,(H2,16,19)/t10-/m1/s1
InChIKeyDOFYZJDETIUCKJ-SNVBAGLBSA-N
MW284.79 g/mol
LogP2.49
Rot. Bonds7

About 2-[N-butyl-2-chloro-4-[(1R)-1-hydroxyethyl]anilino]acetamide

2-[N-butyl-2-chloro-4-[(1R)-1-hydroxyethyl]anilino]acetamide (PubChem CID 78940689) has the molecular formula C14H21ClN2O2 and a molecular weight of 284.79 g/mol. Its IUPAC name is 2-[N-butyl-2-chloro-4-[(1R)-1-hydroxyethyl]anilino]acetamide.

Molecular Properties

Compound Name2-[N-butyl-2-chloro-4-[(1R)-1-hydroxyethyl]anilino]acetamide
PubChem CID78940689
Molecular FormulaC14H21ClN2O2
Molecular Weight284.79 g/mol
Exact Mass284.13
IUPAC Name2-[N-butyl-2-chloro-4-[(1R)-1-hydroxyethyl]anilino]acetamide
SMILESCCCCN(CC(N)=O)c1ccc([C@@H](C)O)cc1Cl
InChIInChI=1S/C14H21ClN2O2/c1-3-4-7-17(9-14(16)19)13-6-5-11(10(2)18)8-12(13)15/h5-6,8,10,18H,3-4,7,9H2,1-2H3,(H2,16,19)/t10-/m1/s1
InChIKeyDOFYZJDETIUCKJ-SNVBAGLBSA-N
XLogP2.49
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[N-butyl-2-chloro-4-(ethylaminomethyl)anilino]acetamide
CID 81148812
4-(1-aminoethyl)-N,N-dibutyl-2-chloroaniline
CID 63532066
(1R)-1-[4-[butan-2-yl(butyl)amino]-3-chlorophenyl]ethanol
CID 55225345
(1S)-1-[3-chloro-4-[2-hydroxyethyl(propyl)amino]phenyl]ethanol
CID 55184297
1-[4-[butyl(cyclopropyl)amino]-3-chlorophenyl]ethanol
CID 62909882
2-[2-chloro-N-ethyl-4-[(1S)-1-hydroxyethyl]anilino]-N-methylacetamide
CID 78940268
(1R)-1-[3-chloro-4-[2-(dimethylamino)ethyl-propylamino]phenyl]ethanol
CID 78940818
2-[2-chloro-N-ethyl-4-[(1R)-1-hydroxyethyl]anilino]-N-propan-2-ylacetamide
CID 63371225
(1S)-1-[3-chloro-4-[ethyl(2-hydroxyethyl)amino]phenyl]ethanol
CID 78939886
N,N-dibutyl-2-chloro-4-[1-(ethylamino)ethyl]aniline
CID 63532224
1-[3-chloro-4-[2-methoxyethyl(3-methoxypropyl)amino]phenyl]ethanol
CID 62910072
(1S)-1-[3-chloro-4-[ethyl(2-methylpropyl)amino]phenyl]ethanol
CID 78939599

Frequently Asked Questions

What is the IUPAC name of 2-[N-butyl-2-chloro-4-[(1R)-1-hydroxyethyl]anilino]acetamide?
The IUPAC name of 2-[N-butyl-2-chloro-4-[(1R)-1-hydroxyethyl]anilino]acetamide (CID 78940689) is 2-[N-butyl-2-chloro-4-[(1R)-1-hydroxyethyl]anilino]acetamide.
What is the SMILES notation for 2-[N-butyl-2-chloro-4-[(1R)-1-hydroxyethyl]anilino]acetamide?
The canonical SMILES for 2-[N-butyl-2-chloro-4-[(1R)-1-hydroxyethyl]anilino]acetamide is CCCCN(CC(N)=O)c1ccc([C@@H](C)O)cc1Cl.
What is the InChIKey of 2-[N-butyl-2-chloro-4-[(1R)-1-hydroxyethyl]anilino]acetamide?
The InChIKey is DOFYZJDETIUCKJ-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H21ClN2O2/c1-3-4-7-17(9-14(16)19)13-6-5-11(10(2)18)8-12(13)15/h5-6,8,10,18H,3-4,7,9H2,1-2H3,(H2,16,19)/t10-/m1/s1.
What are the key properties of 2-[N-butyl-2-chloro-4-[(1R)-1-hydroxyethyl]anilino]acetamide?
2-[N-butyl-2-chloro-4-[(1R)-1-hydroxyethyl]anilino]acetamide has a molecular weight of 284.79 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-butyl-2-chloro-4-[(1R)-1-hydroxyethyl]anilino]acetamide is sourced from PubChem (CID 78940689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).