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

C17H29NO2S — CID 64673468

IUPACN-ethyl-3-[(3-methylphenyl)methylsulfonyl]heptan-4-amine
SMILESCCCC(NCC)C(CC)S(=O)(=O)Cc1cccc(C)c1
InChIInChI=1S/C17H29NO2S/c1-5-9-16(18-7-3)17(6-2)21(19,20)13-15-11-8-10-14(4)12-15/h8,10-12,16-18H,5-7,9,13H2,1-4H3
InChIKeyCPBUTAFKSCRMKA-UHFFFAOYSA-N
MW311.49 g/mol
LogP3.47
Rot. Bonds9

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

N-ethyl-3-[(3-methylphenyl)methylsulfonyl]heptan-4-amine (PubChem CID 64673468) has the molecular formula C17H29NO2S and a molecular weight of 311.49 g/mol. Its IUPAC name is N-ethyl-3-[(3-methylphenyl)methylsulfonyl]heptan-4-amine.

Molecular Properties

Compound NameN-ethyl-3-[(3-methylphenyl)methylsulfonyl]heptan-4-amine
PubChem CID64673468
Molecular FormulaC17H29NO2S
Molecular Weight311.49 g/mol
Exact Mass311.19
IUPAC NameN-ethyl-3-[(3-methylphenyl)methylsulfonyl]heptan-4-amine
SMILESCCCC(NCC)C(CC)S(=O)(=O)Cc1cccc(C)c1
InChIInChI=1S/C17H29NO2S/c1-5-9-16(18-7-3)17(6-2)21(19,20)13-15-11-8-10-14(4)12-15/h8,10-12,16-18H,5-7,9,13H2,1-4H3
InChIKeyCPBUTAFKSCRMKA-UHFFFAOYSA-N
XLogP3.47
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.49
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-3-[(3-methylphenyl)methylsulfonyl]heptan-4-amine
CID 64674454
3-(3-methylphenyl)sulfonyl-N-propylheptan-4-amine
CID 64675274
N-methyl-2-[(3-methylphenyl)methylsulfonyl]pentan-3-amine
CID 64675441
4-[(3-methylphenyl)methylsulfonyl]-N-propylpentan-2-amine
CID 64704189
3-ethoxy-N-ethyl-1-(3-methylphenyl)hexan-2-amine
CID 116718126
N-ethyl-3-methoxy-1-(3-methylphenyl)pentan-2-amine
CID 116715829
N-methyl-1-[(3-methylphenyl)methylsulfonyl]butan-2-amine
CID 64675645
1-ethylsulfonyl-4-[(3-methylphenyl)methylsulfonyl]piperazine
CID 110819012
ethyl N-[(3-methylphenyl)methylsulfonyl]carbamate
CID 175275781
2-methyl-N-[(3-methylphenyl)methyl]pentan-3-amine
CID 43768749
N-ethyl-1-(3-methylphenyl)butan-1-amine
CID 60818713
N-(2,4-dimethylpentan-3-yl)-1-(3-methylphenyl)methanesulfonamide
CID 27210808

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-[(3-methylphenyl)methylsulfonyl]heptan-4-amine?
The IUPAC name of N-ethyl-3-[(3-methylphenyl)methylsulfonyl]heptan-4-amine (CID 64673468) is N-ethyl-3-[(3-methylphenyl)methylsulfonyl]heptan-4-amine.
What is the SMILES notation for N-ethyl-3-[(3-methylphenyl)methylsulfonyl]heptan-4-amine?
The canonical SMILES for N-ethyl-3-[(3-methylphenyl)methylsulfonyl]heptan-4-amine is CCCC(NCC)C(CC)S(=O)(=O)Cc1cccc(C)c1.
What is the InChIKey of N-ethyl-3-[(3-methylphenyl)methylsulfonyl]heptan-4-amine?
The InChIKey is CPBUTAFKSCRMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2S/c1-5-9-16(18-7-3)17(6-2)21(19,20)13-15-11-8-10-14(4)12-15/h8,10-12,16-18H,5-7,9,13H2,1-4H3.
What are the key properties of N-ethyl-3-[(3-methylphenyl)methylsulfonyl]heptan-4-amine?
N-ethyl-3-[(3-methylphenyl)methylsulfonyl]heptan-4-amine has a molecular weight of 311.49 g/mol, XLogP of 3.47, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-[(3-methylphenyl)methylsulfonyl]heptan-4-amine is sourced from PubChem (CID 64673468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).