4,4-dimethyl-1-N-(2-propylsulfonylphenyl)pentane-1,2-diamine

C16H28N2O2S — CID 107159216

IUPAC4,4-dimethyl-1-N-(2-propylsulfonylphenyl)pentane-1,2-diamine
SMILESCCCS(=O)(=O)c1ccccc1NCC(N)CC(C)(C)C
InChIInChI=1S/C16H28N2O2S/c1-5-10-21(19,20)15-9-7-6-8-14(15)18-12-13(17)11-16(2,3)4/h6-9,13,18H,5,10-12,17H2,1-4H3
InChIKeyHKFNWPMWIHUGBY-UHFFFAOYSA-N
MW312.48 g/mol
LogP3.05
Rot. Bonds7

About 4,4-dimethyl-1-N-(2-propylsulfonylphenyl)pentane-1,2-diamine

4,4-dimethyl-1-N-(2-propylsulfonylphenyl)pentane-1,2-diamine (PubChem CID 107159216) has the molecular formula C16H28N2O2S and a molecular weight of 312.48 g/mol. Its IUPAC name is 4,4-dimethyl-1-N-(2-propylsulfonylphenyl)pentane-1,2-diamine.

Molecular Properties

Compound Name4,4-dimethyl-1-N-(2-propylsulfonylphenyl)pentane-1,2-diamine
PubChem CID107159216
Molecular FormulaC16H28N2O2S
Molecular Weight312.48 g/mol
Exact Mass312.19
IUPAC Name4,4-dimethyl-1-N-(2-propylsulfonylphenyl)pentane-1,2-diamine
SMILESCCCS(=O)(=O)c1ccccc1NCC(N)CC(C)(C)C
InChIInChI=1S/C16H28N2O2S/c1-5-10-21(19,20)15-9-7-6-8-14(15)18-12-13(17)11-16(2,3)4/h6-9,13,18H,5,10-12,17H2,1-4H3
InChIKeyHKFNWPMWIHUGBY-UHFFFAOYSA-N
XLogP3.05
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-amino-4,4-dimethylpentyl)amino]benzenesulfonamide
CID 107159038
2-propylsulfonyl-N-prop-2-ynylaniline
CID 62141091
N-ethyl-2-propylsulfonylaniline
CID 43453634
3-methyl-2-[(2-propylsulfonylanilino)methyl]butanoic acid
CID 65226606
3-methyl-4-(2-propylsulfonylanilino)butan-1-ol
CID 66107946
3-[(2-propylsulfonylanilino)methyl]hexan-1-ol
CID 106115691
N-(2-chloro-3-methoxypropyl)-2-propylsulfonylaniline
CID 65027838
2-(2-propylsulfonylanilino)acetic acid
CID 43453612
N'-(2-ethylsulfonylphenyl)-1-phenylethane-1,2-diamine
CID 63120930
N-(2-amino-2-methylpropyl)-2-propylsulfonylbenzamide;hydrochloride
CID 119629136
2,2-difluoro-3-(2-propylsulfonylanilino)propan-1-ol
CID 106172244
2-[(2-propylsulfonylbenzoyl)amino]benzamide
CID 17224890

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1-N-(2-propylsulfonylphenyl)pentane-1,2-diamine?
The IUPAC name of 4,4-dimethyl-1-N-(2-propylsulfonylphenyl)pentane-1,2-diamine (CID 107159216) is 4,4-dimethyl-1-N-(2-propylsulfonylphenyl)pentane-1,2-diamine.
What is the SMILES notation for 4,4-dimethyl-1-N-(2-propylsulfonylphenyl)pentane-1,2-diamine?
The canonical SMILES for 4,4-dimethyl-1-N-(2-propylsulfonylphenyl)pentane-1,2-diamine is CCCS(=O)(=O)c1ccccc1NCC(N)CC(C)(C)C.
What is the InChIKey of 4,4-dimethyl-1-N-(2-propylsulfonylphenyl)pentane-1,2-diamine?
The InChIKey is HKFNWPMWIHUGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2S/c1-5-10-21(19,20)15-9-7-6-8-14(15)18-12-13(17)11-16(2,3)4/h6-9,13,18H,5,10-12,17H2,1-4H3.
What are the key properties of 4,4-dimethyl-1-N-(2-propylsulfonylphenyl)pentane-1,2-diamine?
4,4-dimethyl-1-N-(2-propylsulfonylphenyl)pentane-1,2-diamine has a molecular weight of 312.48 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-N-(2-propylsulfonylphenyl)pentane-1,2-diamine is sourced from PubChem (CID 107159216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).