N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-methylsulfanylbutan-1-amine

C14H22ClNO2S — CID 115617490

IUPACN-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-methylsulfanylbutan-1-amine
SMILESCOc1ccc(CNCCC(C)SC)c(Cl)c1OC
InChIInChI=1S/C14H22ClNO2S/c1-10(19-4)7-8-16-9-11-5-6-12(17-2)14(18-3)13(11)15/h5-6,10,16H,7-9H2,1-4H3
InChIKeyLERJOAHCRTTYNE-UHFFFAOYSA-N
MW303.86 g/mol
LogP3.59
Rot. Bonds8

About N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-methylsulfanylbutan-1-amine

N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-methylsulfanylbutan-1-amine (PubChem CID 115617490) has the molecular formula C14H22ClNO2S and a molecular weight of 303.86 g/mol. Its IUPAC name is N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-methylsulfanylbutan-1-amine.

Molecular Properties

Compound NameN-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-methylsulfanylbutan-1-amine
PubChem CID115617490
Molecular FormulaC14H22ClNO2S
Molecular Weight303.86 g/mol
Exact Mass303.11
IUPAC NameN-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-methylsulfanylbutan-1-amine
SMILESCOc1ccc(CNCCC(C)SC)c(Cl)c1OC
InChIInChI=1S/C14H22ClNO2S/c1-10(19-4)7-8-16-9-11-5-6-12(17-2)14(18-3)13(11)15/h5-6,10,16H,7-9H2,1-4H3
InChIKeyLERJOAHCRTTYNE-UHFFFAOYSA-N
XLogP3.59
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.86
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 119126501
N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3,3,3-trifluoropropan-1-amine
CID 63625363
N-[(2,5-dimethoxyphenyl)methyl]-3-methylsulfanylbutan-1-amine
CID 115604383
N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-methylsulfanylbutan-1-amine
CID 115604448
N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-methyl-2-methylsulfanylpropan-1-amine
CID 115664419
1-[(2-chloro-3,4-dimethoxyphenyl)methylamino]-3-methylbutan-2-ol
CID 115630589
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-methylsulfanylbutan-1-amine
CID 115604445
N-[2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]ethyl]methanesulfonamide
CID 63627447
1-(2-chloro-3,4-dimethoxyphenyl)-N-methylmethanamine
CID 63626727
N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2,2-dimethylpropan-1-amine
CID 63626938
2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]ethyl carbamate
CID 83210615
N-[(2-chloro-4-methylphenyl)methyl]-3-methylsulfanylbutan-1-amine
CID 106863244

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-methylsulfanylbutan-1-amine?
The IUPAC name of N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-methylsulfanylbutan-1-amine (CID 115617490) is N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-methylsulfanylbutan-1-amine.
What is the SMILES notation for N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-methylsulfanylbutan-1-amine?
The canonical SMILES for N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-methylsulfanylbutan-1-amine is COc1ccc(CNCCC(C)SC)c(Cl)c1OC.
What is the InChIKey of N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-methylsulfanylbutan-1-amine?
The InChIKey is LERJOAHCRTTYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNO2S/c1-10(19-4)7-8-16-9-11-5-6-12(17-2)14(18-3)13(11)15/h5-6,10,16H,7-9H2,1-4H3.
What are the key properties of N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-methylsulfanylbutan-1-amine?
N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-methylsulfanylbutan-1-amine has a molecular weight of 303.86 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-methylsulfanylbutan-1-amine is sourced from PubChem (CID 115617490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).