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

C14H22ClNO2S — CID 115664419

IUPACN-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-methyl-2-methylsulfanylpropan-1-amine
SMILESCOc1ccc(CNCC(C)(C)SC)c(Cl)c1OC
InChIInChI=1S/C14H22ClNO2S/c1-14(2,19-5)9-16-8-10-6-7-11(17-3)13(18-4)12(10)15/h6-7,16H,8-9H2,1-5H3
InChIKeyWLRQSLQSVRQSME-UHFFFAOYSA-N
MW303.86 g/mol
LogP3.59
Rot. Bonds7

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

N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-methyl-2-methylsulfanylpropan-1-amine (PubChem CID 115664419) 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]-2-methyl-2-methylsulfanylpropan-1-amine.

Molecular Properties

Compound NameN-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-methyl-2-methylsulfanylpropan-1-amine
PubChem CID115664419
Molecular FormulaC14H22ClNO2S
Molecular Weight303.86 g/mol
Exact Mass303.11
IUPAC NameN-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-methyl-2-methylsulfanylpropan-1-amine
SMILESCOc1ccc(CNCC(C)(C)SC)c(Cl)c1OC
InChIInChI=1S/C14H22ClNO2S/c1-14(2,19-5)9-16-8-10-6-7-11(17-3)13(18-4)12(10)15/h6-7,16H,8-9H2,1-5H3
InChIKeyWLRQSLQSVRQSME-UHFFFAOYSA-N
XLogP3.59
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
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

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Related Compounds

N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2,2-dimethylpropan-1-amine
CID 63626938
3-[(2-chloro-3,4-dimethoxyphenyl)methylamino]-2,2-difluoropropan-1-ol
CID 104857642
N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3,3,3-trifluoropropan-1-amine
CID 63625363
N-[(2,4-dimethoxyphenyl)methyl]-2-methyl-2-methylsulfanylpropan-1-amine
CID 115664588
1-(2-chloro-3,4-dimethoxyphenyl)-N-methylmethanamine
CID 63626727
N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-methylsulfanylbutan-1-amine
CID 115617490
tert-butyl N-[2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]ethyl]carbamate
CID 103740129
1-[(2-chloro-3,4-dimethoxyphenyl)methylamino]-3-methylbutan-2-ol
CID 115630589
N-[(2,4-dichlorophenyl)methyl]-2-methyl-2-methylsulfanylpropan-1-amine
CID 115664557
1-(2-chloro-3,4-dimethoxyphenyl)-N-ethoxymethanamine
CID 82710373
N-[2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]ethyl]methanesulfonamide
CID 63627447
N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 119126501

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-methyl-2-methylsulfanylpropan-1-amine?
The IUPAC name of N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-methyl-2-methylsulfanylpropan-1-amine (CID 115664419) is N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-methyl-2-methylsulfanylpropan-1-amine.
What is the SMILES notation for N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-methyl-2-methylsulfanylpropan-1-amine?
The canonical SMILES for N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-methyl-2-methylsulfanylpropan-1-amine is COc1ccc(CNCC(C)(C)SC)c(Cl)c1OC.
What is the InChIKey of N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-methyl-2-methylsulfanylpropan-1-amine?
The InChIKey is WLRQSLQSVRQSME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNO2S/c1-14(2,19-5)9-16-8-10-6-7-11(17-3)13(18-4)12(10)15/h6-7,16H,8-9H2,1-5H3.
What are the key properties of N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-methyl-2-methylsulfanylpropan-1-amine?
N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-methyl-2-methylsulfanylpropan-1-amine has a molecular weight of 303.86 g/mol, XLogP of 3.59, 7 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]-2-methyl-2-methylsulfanylpropan-1-amine is sourced from PubChem (CID 115664419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).