N-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-4-(methylamino)butanamide

C13H18Cl2N2O2 — CID 119792581

IUPACN-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-4-(methylamino)butanamide
SMILESCNCCCC(=O)NCC(O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C13H18Cl2N2O2/c1-16-4-2-3-13(19)17-8-12(18)9-5-10(14)7-11(15)6-9/h5-7,12,16,18H,2-4,8H2,1H3,(H,17,19)
InChIKeyKMBMEZZVPSFBIW-UHFFFAOYSA-N
MW305.21 g/mol
LogP2.14
Rot. Bonds7

About N-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-4-(methylamino)butanamide

N-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-4-(methylamino)butanamide (PubChem CID 119792581) has the molecular formula C13H18Cl2N2O2 and a molecular weight of 305.21 g/mol. Its IUPAC name is N-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-4-(methylamino)butanamide.

Molecular Properties

Compound NameN-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-4-(methylamino)butanamide
PubChem CID119792581
Molecular FormulaC13H18Cl2N2O2
Molecular Weight305.21 g/mol
Exact Mass304.07
IUPAC NameN-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-4-(methylamino)butanamide
SMILESCNCCCC(=O)NCC(O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C13H18Cl2N2O2/c1-16-4-2-3-13(19)17-8-12(18)9-5-10(14)7-11(15)6-9/h5-7,12,16,18H,2-4,8H2,1H3,(H,17,19)
InChIKeyKMBMEZZVPSFBIW-UHFFFAOYSA-N
XLogP2.14
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.21
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethylsulfanylpropanamide
CID 111427466
N-[2-(3-chlorophenyl)-2-methoxyethyl]-4-(methylamino)butanamide
CID 119807214
N-(2,3-dihydroxypropyl)-4-(methylamino)butanamide
CID 66168913
N-(3-amino-2-hydroxy-3-oxopropyl)-4-(methylamino)butanamide
CID 106175507
N-[2-(4-chlorophenyl)-2-hydroxyethyl]nonanamide
CID 86076853
1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-prop-2-enylurea
CID 111427370
N-[(2S)-2-(3,5-dichlorophenyl)-2-hydroxyethyl]cyclopropanecarboxamide
CID 96501089
N-[(1S)-1-(3-chlorophenyl)ethyl]-4-(methylamino)butanamide
CID 81372625
N-[2-(4-chlorophenyl)ethyl]-4-(methylamino)butanamide
CID 61259854
(2S)-N-[(2R)-2-(3,5-dichlorophenyl)-2-hydroxyethyl]-2-prop-2-enoxypropanamide
CID 95771596
N-(2,3-dimethylbutyl)-4-(methylamino)butanamide;hydrochloride
CID 119796498
N-[2-(2-chlorophenoxy)propyl]-4-(methylamino)butanamide
CID 119725461

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-4-(methylamino)butanamide?
The IUPAC name of N-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-4-(methylamino)butanamide (CID 119792581) is N-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-4-(methylamino)butanamide.
What is the SMILES notation for N-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-4-(methylamino)butanamide?
The canonical SMILES for N-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-4-(methylamino)butanamide is CNCCCC(=O)NCC(O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of N-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-4-(methylamino)butanamide?
The InChIKey is KMBMEZZVPSFBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2N2O2/c1-16-4-2-3-13(19)17-8-12(18)9-5-10(14)7-11(15)6-9/h5-7,12,16,18H,2-4,8H2,1H3,(H,17,19).
What are the key properties of N-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-4-(methylamino)butanamide?
N-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-4-(methylamino)butanamide has a molecular weight of 305.21 g/mol, XLogP of 2.14, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-4-(methylamino)butanamide is sourced from PubChem (CID 119792581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).