2-tert-butyl-5-methylsulfonyl-N-propylpentan-1-amine

C13H29NO2S — CID 83139123

IUPAC2-tert-butyl-5-methylsulfonyl-N-propylpentan-1-amine
SMILESCCCNCC(CCCS(C)(=O)=O)C(C)(C)C
InChIInChI=1S/C13H29NO2S/c1-6-9-14-11-12(13(2,3)4)8-7-10-17(5,15)16/h12,14H,6-11H2,1-5H3
InChIKeyPQDUTMQALUWDEF-UHFFFAOYSA-N
MW263.45 g/mol
LogP2.47
Rot. Bonds8

About 2-tert-butyl-5-methylsulfonyl-N-propylpentan-1-amine

2-tert-butyl-5-methylsulfonyl-N-propylpentan-1-amine (PubChem CID 83139123) has the molecular formula C13H29NO2S and a molecular weight of 263.45 g/mol. Its IUPAC name is 2-tert-butyl-5-methylsulfonyl-N-propylpentan-1-amine.

Molecular Properties

Compound Name2-tert-butyl-5-methylsulfonyl-N-propylpentan-1-amine
PubChem CID83139123
Molecular FormulaC13H29NO2S
Molecular Weight263.45 g/mol
Exact Mass263.19
IUPAC Name2-tert-butyl-5-methylsulfonyl-N-propylpentan-1-amine
SMILESCCCNCC(CCCS(C)(=O)=O)C(C)(C)C
InChIInChI=1S/C13H29NO2S/c1-6-9-14-11-12(13(2,3)4)8-7-10-17(5,15)16/h12,14H,6-11H2,1-5H3
InChIKeyPQDUTMQALUWDEF-UHFFFAOYSA-N
XLogP2.47
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.45
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butyl-N-propylhexan-1-amine
CID 83138918
4-(chloromethyl)-5,5-dimethyl-1-methylsulfonylhexane
CID 83138290
N-tert-butyl-3,3-dimethyl-2-(2-methylsulfonylethyl)butan-1-amine
CID 83138361
5-ethylsulfonyl-2-methyl-N-propylpentan-1-amine
CID 65097226
2-methoxy-2-methyl-6-methylsulfonyl-N-propylhexan-3-amine
CID 79197227
2-ethoxy-2-methyl-6-methylsulfonyl-N-propylhexan-3-amine
CID 116727096
2-tert-butyl-N-(2-methylpropyl)hexan-1-amine
CID 83138560
3,3-dimethyl-N-propyl-2-(2-thiophen-3-ylethyl)butan-1-amine
CID 83139408
3-[(3-methylsulfonylpropylamino)methyl]hexan-1-ol
CID 106115414
3,3-dimethyl-N-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]butan-1-amine
CID 83139215
2-N,3-dimethyl-2-N-(2-methylsulfonylethyl)-1-N-propylbutane-1,2-diamine
CID 79858506
N-ethyl-2-methyl-5-methylsulfonylpentan-1-amine
CID 63195916

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-methylsulfonyl-N-propylpentan-1-amine?
The IUPAC name of 2-tert-butyl-5-methylsulfonyl-N-propylpentan-1-amine (CID 83139123) is 2-tert-butyl-5-methylsulfonyl-N-propylpentan-1-amine.
What is the SMILES notation for 2-tert-butyl-5-methylsulfonyl-N-propylpentan-1-amine?
The canonical SMILES for 2-tert-butyl-5-methylsulfonyl-N-propylpentan-1-amine is CCCNCC(CCCS(C)(=O)=O)C(C)(C)C.
What is the InChIKey of 2-tert-butyl-5-methylsulfonyl-N-propylpentan-1-amine?
The InChIKey is PQDUTMQALUWDEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29NO2S/c1-6-9-14-11-12(13(2,3)4)8-7-10-17(5,15)16/h12,14H,6-11H2,1-5H3.
What are the key properties of 2-tert-butyl-5-methylsulfonyl-N-propylpentan-1-amine?
2-tert-butyl-5-methylsulfonyl-N-propylpentan-1-amine has a molecular weight of 263.45 g/mol, XLogP of 2.47, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-methylsulfonyl-N-propylpentan-1-amine is sourced from PubChem (CID 83139123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).