2-chloro-4-methyl-N-(2-methylsulfonylethyl)pentan-1-amine

C9H20ClNO2S — CID 107155996

IUPAC2-chloro-4-methyl-N-(2-methylsulfonylethyl)pentan-1-amine
SMILESCC(C)CC(Cl)CNCCS(C)(=O)=O
InChIInChI=1S/C9H20ClNO2S/c1-8(2)6-9(10)7-11-4-5-14(3,12)13/h8-9,11H,4-7H2,1-3H3
InChIKeyBRDMQYGBZVPHTD-UHFFFAOYSA-N
MW241.78 g/mol
LogP1.27
Rot. Bonds7

About 2-chloro-4-methyl-N-(2-methylsulfonylethyl)pentan-1-amine

2-chloro-4-methyl-N-(2-methylsulfonylethyl)pentan-1-amine (PubChem CID 107155996) has the molecular formula C9H20ClNO2S and a molecular weight of 241.78 g/mol. Its IUPAC name is 2-chloro-4-methyl-N-(2-methylsulfonylethyl)pentan-1-amine.

Molecular Properties

Compound Name2-chloro-4-methyl-N-(2-methylsulfonylethyl)pentan-1-amine
PubChem CID107155996
Molecular FormulaC9H20ClNO2S
Molecular Weight241.78 g/mol
Exact Mass241.09
IUPAC Name2-chloro-4-methyl-N-(2-methylsulfonylethyl)pentan-1-amine
SMILESCC(C)CC(Cl)CNCCS(C)(=O)=O
InChIInChI=1S/C9H20ClNO2S/c1-8(2)6-9(10)7-11-4-5-14(3,12)13/h8-9,11H,4-7H2,1-3H3
InChIKeyBRDMQYGBZVPHTD-UHFFFAOYSA-N
XLogP1.27
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.78
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-1-(2-methylsulfonylethylamino)pentan-2-ol
CID 107152409
4-methyl-N-(2-methylsulfonylethyl)pentan-2-amine
CID 60920037
2-methyl-3-(2-methylsulfonylethylamino)propanenitrile
CID 60918811
N-[2-(2-methylpropylsulfonyl)ethyl]-2-methylsulfonylethanamine
CID 106512902
2-chloro-N-(2-cyclopropylethyl)-4-methylpentan-1-amine
CID 107155904
2-chloro-N-[2-(2-methoxyethoxy)ethyl]-4-methylpentan-1-amine
CID 107155875
2-amino-3-(2-methylsulfonylethylamino)propanamide
CID 103240264
N-(2-methylsulfonylethyl)propan-2-amine
CID 60708370
N-(2-chloro-4-methylpentyl)-3-methylbutanamide
CID 107157282
2-(2-methylsulfonylethylamino)-1-(4-propan-2-ylphenyl)ethanol
CID 54934596
2-chloro-3-methyl-N-(2-propan-2-ylsulfonylethyl)butan-1-amine
CID 106731318
ethane;N-(2-methylsulfonylethyl)propan-2-amine
CID 142531419

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methyl-N-(2-methylsulfonylethyl)pentan-1-amine?
The IUPAC name of 2-chloro-4-methyl-N-(2-methylsulfonylethyl)pentan-1-amine (CID 107155996) is 2-chloro-4-methyl-N-(2-methylsulfonylethyl)pentan-1-amine.
What is the SMILES notation for 2-chloro-4-methyl-N-(2-methylsulfonylethyl)pentan-1-amine?
The canonical SMILES for 2-chloro-4-methyl-N-(2-methylsulfonylethyl)pentan-1-amine is CC(C)CC(Cl)CNCCS(C)(=O)=O.
What is the InChIKey of 2-chloro-4-methyl-N-(2-methylsulfonylethyl)pentan-1-amine?
The InChIKey is BRDMQYGBZVPHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20ClNO2S/c1-8(2)6-9(10)7-11-4-5-14(3,12)13/h8-9,11H,4-7H2,1-3H3.
What are the key properties of 2-chloro-4-methyl-N-(2-methylsulfonylethyl)pentan-1-amine?
2-chloro-4-methyl-N-(2-methylsulfonylethyl)pentan-1-amine has a molecular weight of 241.78 g/mol, XLogP of 1.27, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methyl-N-(2-methylsulfonylethyl)pentan-1-amine is sourced from PubChem (CID 107155996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).