N-[2-amino-5-(1,2-dimethyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl)-4-methylphenyl]-2-chloroacetamide

C20H30ClN3O — CID 145186929

IUPACN-[2-amino-5-(1,2-dimethyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl)-4-methylphenyl]-2-chloroacetamide
SMILESCc1cc(N)c(NC(=O)CCl)cc1C12CCCCC1C(C)N(C)CC2
InChIInChI=1S/C20H30ClN3O/c1-13-10-17(22)18(23-19(25)12-21)11-16(13)20-7-5-4-6-15(20)14(2)24(3)9-8-20/h10-11,14-15H,4-9,12,22H2,1-3H3,(H,23,25)
InChIKeyNHBYOYMHLFNFJK-UHFFFAOYSA-N
MW363.93 g/mol
LogP3.91
Rot. Bonds3

About N-[2-amino-5-(1,2-dimethyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl)-4-methylphenyl]-2-chloroacetamide

N-[2-amino-5-(1,2-dimethyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl)-4-methylphenyl]-2-chloroacetamide (PubChem CID 145186929) has the molecular formula C20H30ClN3O and a molecular weight of 363.93 g/mol. Its IUPAC name is N-[2-amino-5-(1,2-dimethyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl)-4-methylphenyl]-2-chloroacetamide.

Molecular Properties

Compound NameN-[2-amino-5-(1,2-dimethyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl)-4-methylphenyl]-2-chloroacetamide
PubChem CID145186929
Molecular FormulaC20H30ClN3O
Molecular Weight363.93 g/mol
Exact Mass363.21
IUPAC NameN-[2-amino-5-(1,2-dimethyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl)-4-methylphenyl]-2-chloroacetamide
SMILESCc1cc(N)c(NC(=O)CCl)cc1C12CCCCC1C(C)N(C)CC2
InChIInChI=1S/C20H30ClN3O/c1-13-10-17(22)18(23-19(25)12-21)11-16(13)20-7-5-4-6-15(20)14(2)24(3)9-8-20/h10-11,14-15H,4-9,12,22H2,1-3H3,(H,23,25)
InChIKeyNHBYOYMHLFNFJK-UHFFFAOYSA-N
XLogP3.91
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.93
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(9R,10R)-5-amino-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-yl]-2-chloroacetamide
CID 134490399
5-(1,2-dimethyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl)-2,4-dimethylaniline
CID 145186946
2-chloro-N-[(1R,9R,10R)-17-methyl-5-nitro-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-yl]acetamide
CID 122690011
3-[(1R,4aR,8aR)-2-(cyclopropylmethyl)-1-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]-4-methylbenzamide
CID 146226382
(1R,9R,10S)-4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-5-amine
CID 137359800
2-[2-(2-methoxyethoxy)ethyl]-1-methyl-4a-[2-methyl-5-(1H-pyrazol-4-yl)phenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinoline
CID 145186952
N-[2-amino-5-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-4-methylphenyl]propanamide
CID 99969020
(1R,9R,10R)-4-hydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one
CID 21457301
N-[2-amino-4-methyl-5-[(2R)-2-methylpiperidin-1-yl]phenyl]acetamide
CID 99968968
chloromethyl [(1R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] carbonate;ethane
CID 142456661
[4-methyl-3-[1-methyl-2-(oxetan-3-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] trifluoromethanesulfonate
CID 145186932
N-(5-amino-2-methylphenyl)-4-(2-methylpiperidin-1-yl)butanamide
CID 16779127

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-5-(1,2-dimethyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl)-4-methylphenyl]-2-chloroacetamide?
The IUPAC name of N-[2-amino-5-(1,2-dimethyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl)-4-methylphenyl]-2-chloroacetamide (CID 145186929) is N-[2-amino-5-(1,2-dimethyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl)-4-methylphenyl]-2-chloroacetamide.
What is the SMILES notation for N-[2-amino-5-(1,2-dimethyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl)-4-methylphenyl]-2-chloroacetamide?
The canonical SMILES for N-[2-amino-5-(1,2-dimethyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl)-4-methylphenyl]-2-chloroacetamide is Cc1cc(N)c(NC(=O)CCl)cc1C12CCCCC1C(C)N(C)CC2.
What is the InChIKey of N-[2-amino-5-(1,2-dimethyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl)-4-methylphenyl]-2-chloroacetamide?
The InChIKey is NHBYOYMHLFNFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClN3O/c1-13-10-17(22)18(23-19(25)12-21)11-16(13)20-7-5-4-6-15(20)14(2)24(3)9-8-20/h10-11,14-15H,4-9,12,22H2,1-3H3,(H,23,25).
What are the key properties of N-[2-amino-5-(1,2-dimethyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl)-4-methylphenyl]-2-chloroacetamide?
N-[2-amino-5-(1,2-dimethyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl)-4-methylphenyl]-2-chloroacetamide has a molecular weight of 363.93 g/mol, XLogP of 3.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-5-(1,2-dimethyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl)-4-methylphenyl]-2-chloroacetamide is sourced from PubChem (CID 145186929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).