N-methyl-3-[(3-methylphenyl)methylsulfonyl]heptan-4-amine

C16H27NO2S — CID 64674454

IUPACN-methyl-3-[(3-methylphenyl)methylsulfonyl]heptan-4-amine
SMILESCCCC(NC)C(CC)S(=O)(=O)Cc1cccc(C)c1
InChIInChI=1S/C16H27NO2S/c1-5-8-15(17-4)16(6-2)20(18,19)12-14-10-7-9-13(3)11-14/h7,9-11,15-17H,5-6,8,12H2,1-4H3
InChIKeyRKEIHERBAMWBNE-UHFFFAOYSA-N
MW297.46 g/mol
LogP3.08
Rot. Bonds8

About N-methyl-3-[(3-methylphenyl)methylsulfonyl]heptan-4-amine

N-methyl-3-[(3-methylphenyl)methylsulfonyl]heptan-4-amine (PubChem CID 64674454) has the molecular formula C16H27NO2S and a molecular weight of 297.46 g/mol. Its IUPAC name is N-methyl-3-[(3-methylphenyl)methylsulfonyl]heptan-4-amine.

Molecular Properties

Compound NameN-methyl-3-[(3-methylphenyl)methylsulfonyl]heptan-4-amine
PubChem CID64674454
Molecular FormulaC16H27NO2S
Molecular Weight297.46 g/mol
Exact Mass297.18
IUPAC NameN-methyl-3-[(3-methylphenyl)methylsulfonyl]heptan-4-amine
SMILESCCCC(NC)C(CC)S(=O)(=O)Cc1cccc(C)c1
InChIInChI=1S/C16H27NO2S/c1-5-8-15(17-4)16(6-2)20(18,19)12-14-10-7-9-13(3)11-14/h7,9-11,15-17H,5-6,8,12H2,1-4H3
InChIKeyRKEIHERBAMWBNE-UHFFFAOYSA-N
XLogP3.08
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.46
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-ethyl-3-[(3-methylphenyl)methylsulfonyl]heptan-4-amine
CID 64673468
N-methyl-2-[(3-methylphenyl)methylsulfonyl]pentan-3-amine
CID 64675441
N-methyl-1-[(3-methylphenyl)methylsulfonyl]butan-2-amine
CID 64675645
3-(3-chlorophenyl)sulfonyl-N-methylheptan-4-amine
CID 64674433
3-(3-methylphenyl)sulfonyl-N-propylheptan-4-amine
CID 64675274
4-[(3-methylphenyl)methylsulfonyl]-N-propylpentan-2-amine
CID 64704189
1-ethylsulfonyl-4-[(3-methylphenyl)methylsulfonyl]piperazine
CID 110819012
N-methyl-1-(3-methylphenyl)-3-methylsulfonylbutan-2-amine
CID 113422160
N-methyl-2-[(3-methylphenyl)methylsulfinyl]pentan-3-amine
CID 64658400
N-methyl-2-[(3-methylphenyl)methylsulfanyl]pentan-3-amine
CID 64634189
ethyl N-[(3-methylphenyl)methylsulfonyl]carbamate
CID 175275781
1,1-difluoro-N-methyl-3-(3-methylphenyl)propan-2-amine
CID 103759785

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[(3-methylphenyl)methylsulfonyl]heptan-4-amine?
The IUPAC name of N-methyl-3-[(3-methylphenyl)methylsulfonyl]heptan-4-amine (CID 64674454) is N-methyl-3-[(3-methylphenyl)methylsulfonyl]heptan-4-amine.
What is the SMILES notation for N-methyl-3-[(3-methylphenyl)methylsulfonyl]heptan-4-amine?
The canonical SMILES for N-methyl-3-[(3-methylphenyl)methylsulfonyl]heptan-4-amine is CCCC(NC)C(CC)S(=O)(=O)Cc1cccc(C)c1.
What is the InChIKey of N-methyl-3-[(3-methylphenyl)methylsulfonyl]heptan-4-amine?
The InChIKey is RKEIHERBAMWBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2S/c1-5-8-15(17-4)16(6-2)20(18,19)12-14-10-7-9-13(3)11-14/h7,9-11,15-17H,5-6,8,12H2,1-4H3.
What are the key properties of N-methyl-3-[(3-methylphenyl)methylsulfonyl]heptan-4-amine?
N-methyl-3-[(3-methylphenyl)methylsulfonyl]heptan-4-amine has a molecular weight of 297.46 g/mol, XLogP of 3.08, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[(3-methylphenyl)methylsulfonyl]heptan-4-amine is sourced from PubChem (CID 64674454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).