N-butan-2-yl-3-[(3-chloro-2-hydroxyphenyl)methylamino]propanamide

C14H21ClN2O2 — CID 112554128

IUPACN-butan-2-yl-3-[(3-chloro-2-hydroxyphenyl)methylamino]propanamide
SMILESCCC(C)NC(=O)CCNCc1cccc(Cl)c1O
InChIInChI=1S/C14H21ClN2O2/c1-3-10(2)17-13(18)7-8-16-9-11-5-4-6-12(15)14(11)19/h4-6,10,16,19H,3,7-9H2,1-2H3,(H,17,18)
InChIKeyVOXULECYIASFFO-UHFFFAOYSA-N
MW284.79 g/mol
LogP2.44
Rot. Bonds7

About N-butan-2-yl-3-[(3-chloro-2-hydroxyphenyl)methylamino]propanamide

N-butan-2-yl-3-[(3-chloro-2-hydroxyphenyl)methylamino]propanamide (PubChem CID 112554128) has the molecular formula C14H21ClN2O2 and a molecular weight of 284.79 g/mol. Its IUPAC name is N-butan-2-yl-3-[(3-chloro-2-hydroxyphenyl)methylamino]propanamide.

Molecular Properties

Compound NameN-butan-2-yl-3-[(3-chloro-2-hydroxyphenyl)methylamino]propanamide
PubChem CID112554128
Molecular FormulaC14H21ClN2O2
Molecular Weight284.79 g/mol
Exact Mass284.13
IUPAC NameN-butan-2-yl-3-[(3-chloro-2-hydroxyphenyl)methylamino]propanamide
SMILESCCC(C)NC(=O)CCNCc1cccc(Cl)c1O
InChIInChI=1S/C14H21ClN2O2/c1-3-10(2)17-13(18)7-8-16-9-11-5-4-6-12(15)14(11)19/h4-6,10,16,19H,3,7-9H2,1-2H3,(H,17,18)
InChIKeyVOXULECYIASFFO-UHFFFAOYSA-N
XLogP2.44
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(5-bromo-2-chlorophenyl)methylamino]-N-butan-2-ylpropanamide
CID 103792629
3-[(3-chloro-2-hydroxyphenyl)methylamino]-N,N-diethylpropanamide
CID 112554135
N-butan-2-yl-3-[(2-chloro-6-nitrophenyl)methylamino]propanamide
CID 63746306
N-butan-2-yl-3-[(4-chlorophenyl)methylamino]propanamide
CID 54893832
3-[(2-bromo-5-chlorophenyl)methylamino]-N-butan-2-ylpropanamide
CID 66160355
N-butan-2-yl-3-[[2-(difluoromethoxy)phenyl]methylamino]propanamide
CID 60956611
3-[(2-chlorophenyl)methylamino]-N-(1-phenylethyl)propanamide
CID 109020077
3-[(3-bromo-4-chlorophenyl)methylamino]-N-butan-2-ylpropanamide
CID 83236196
N-butan-2-yl-3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propanamide
CID 111174751
2-chloro-6-[(2-hydroxypropylamino)methyl]phenol
CID 112553929
3-[(2-chlorophenyl)methylamino]-N-(2,6-diethylphenyl)propanamide
CID 109021543
N-[3-(butan-2-ylamino)-3-oxopropyl]-2,3-dihydroxybenzamide
CID 114344226

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-[(3-chloro-2-hydroxyphenyl)methylamino]propanamide?
The IUPAC name of N-butan-2-yl-3-[(3-chloro-2-hydroxyphenyl)methylamino]propanamide (CID 112554128) is N-butan-2-yl-3-[(3-chloro-2-hydroxyphenyl)methylamino]propanamide.
What is the SMILES notation for N-butan-2-yl-3-[(3-chloro-2-hydroxyphenyl)methylamino]propanamide?
The canonical SMILES for N-butan-2-yl-3-[(3-chloro-2-hydroxyphenyl)methylamino]propanamide is CCC(C)NC(=O)CCNCc1cccc(Cl)c1O.
What is the InChIKey of N-butan-2-yl-3-[(3-chloro-2-hydroxyphenyl)methylamino]propanamide?
The InChIKey is VOXULECYIASFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O2/c1-3-10(2)17-13(18)7-8-16-9-11-5-4-6-12(15)14(11)19/h4-6,10,16,19H,3,7-9H2,1-2H3,(H,17,18).
What are the key properties of N-butan-2-yl-3-[(3-chloro-2-hydroxyphenyl)methylamino]propanamide?
N-butan-2-yl-3-[(3-chloro-2-hydroxyphenyl)methylamino]propanamide has a molecular weight of 284.79 g/mol, XLogP of 2.44, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-[(3-chloro-2-hydroxyphenyl)methylamino]propanamide is sourced from PubChem (CID 112554128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).