N-[1-[4-[3-(4-butylphenoxy)propylsulfonyl]phenyl]-3-methylbutyl]-N',N'-dipropylethane-1,2-diamine

C32H52N2O3S — CID 21422442

IUPACN-[1-[4-[3-(4-butylphenoxy)propylsulfonyl]phenyl]-3-methylbutyl]-N',N'-dipropylethane-1,2-diamine
SMILESCCCCc1ccc(OCCCS(=O)(=O)c2ccc(C(CC(C)C)NCCN(CCC)CCC)cc2)cc1
InChIInChI=1S/C32H52N2O3S/c1-6-9-11-28-12-16-30(17-13-28)37-24-10-25-38(35,36)31-18-14-29(15-19-31)32(26-27(4)5)33-20-23-34(21-7-2)22-8-3/h12-19,27,32-33H,6-11,20-26H2,1-5H3
InChIKeyVQKMNKZYAMNJDP-UHFFFAOYSA-N
MW544.85 g/mol
LogP7.07
Rot. Bonds20

About N-[1-[4-[3-(4-butylphenoxy)propylsulfonyl]phenyl]-3-methylbutyl]-N',N'-dipropylethane-1,2-diamine

N-[1-[4-[3-(4-butylphenoxy)propylsulfonyl]phenyl]-3-methylbutyl]-N',N'-dipropylethane-1,2-diamine (PubChem CID 21422442) has the molecular formula C32H52N2O3S and a molecular weight of 544.85 g/mol. Its IUPAC name is N-[1-[4-[3-(4-butylphenoxy)propylsulfonyl]phenyl]-3-methylbutyl]-N',N'-dipropylethane-1,2-diamine.

Molecular Properties

Compound NameN-[1-[4-[3-(4-butylphenoxy)propylsulfonyl]phenyl]-3-methylbutyl]-N',N'-dipropylethane-1,2-diamine
PubChem CID21422442
Molecular FormulaC32H52N2O3S
Molecular Weight544.85 g/mol
Exact Mass544.37
IUPAC NameN-[1-[4-[3-(4-butylphenoxy)propylsulfonyl]phenyl]-3-methylbutyl]-N',N'-dipropylethane-1,2-diamine
SMILESCCCCc1ccc(OCCCS(=O)(=O)c2ccc(C(CC(C)C)NCCN(CCC)CCC)cc2)cc1
InChIInChI=1S/C32H52N2O3S/c1-6-9-11-28-12-16-30(17-13-28)37-24-10-25-38(35,36)31-18-14-29(15-19-31)32(26-27(4)5)33-20-23-34(21-7-2)22-8-3/h12-19,27,32-33H,6-11,20-26H2,1-5H3
InChIKeyVQKMNKZYAMNJDP-UHFFFAOYSA-N
XLogP7.07
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.85
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-butoxyphenyl)-3-methyl-N-propylbutan-1-amine
CID 105083341
1-[4-(2-methylsulfonylethoxy)phenyl]-N-propylpropan-1-amine
CID 60915678
4-(4-butylphenoxy)-N-(2-methylpropyl)butan-1-amine
CID 115493310
sodium 2-(4-octylphenoxy)ethanesulfonate
CID 22947527
N-[1-(4-butylphenyl)ethyl]-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 63478035
1-(4-butylphenyl)-4-methyl-N-propylpentan-1-amine
CID 43496397
N-methyl-2-(4-propylsulfonylphenoxy)ethanamine
CID 55065350
6-(4-butylphenoxy)hexane-1-sulfonyl chloride
CID 115493524
N-[3-(4-butan-2-ylsulfonylphenoxy)propyl]-N-butylbutan-1-amine
CID 70043817
sodium 3-[2-[2-[2-(4-tridecylphenoxy)ethoxy]ethoxy]ethoxy]propane-1-sulfonate
CID 23522406
potassium 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonate
CID 3488058
1-dodecyl-4-tetradecylsulfonylbenzene
CID 173458099

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[3-(4-butylphenoxy)propylsulfonyl]phenyl]-3-methylbutyl]-N',N'-dipropylethane-1,2-diamine?
The IUPAC name of N-[1-[4-[3-(4-butylphenoxy)propylsulfonyl]phenyl]-3-methylbutyl]-N',N'-dipropylethane-1,2-diamine (CID 21422442) is N-[1-[4-[3-(4-butylphenoxy)propylsulfonyl]phenyl]-3-methylbutyl]-N',N'-dipropylethane-1,2-diamine.
What is the SMILES notation for N-[1-[4-[3-(4-butylphenoxy)propylsulfonyl]phenyl]-3-methylbutyl]-N',N'-dipropylethane-1,2-diamine?
The canonical SMILES for N-[1-[4-[3-(4-butylphenoxy)propylsulfonyl]phenyl]-3-methylbutyl]-N',N'-dipropylethane-1,2-diamine is CCCCc1ccc(OCCCS(=O)(=O)c2ccc(C(CC(C)C)NCCN(CCC)CCC)cc2)cc1.
What is the InChIKey of N-[1-[4-[3-(4-butylphenoxy)propylsulfonyl]phenyl]-3-methylbutyl]-N',N'-dipropylethane-1,2-diamine?
The InChIKey is VQKMNKZYAMNJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H52N2O3S/c1-6-9-11-28-12-16-30(17-13-28)37-24-10-25-38(35,36)31-18-14-29(15-19-31)32(26-27(4)5)33-20-23-34(21-7-2)22-8-3/h12-19,27,32-33H,6-11,20-26H2,1-5H3.
What are the key properties of N-[1-[4-[3-(4-butylphenoxy)propylsulfonyl]phenyl]-3-methylbutyl]-N',N'-dipropylethane-1,2-diamine?
N-[1-[4-[3-(4-butylphenoxy)propylsulfonyl]phenyl]-3-methylbutyl]-N',N'-dipropylethane-1,2-diamine has a molecular weight of 544.85 g/mol, XLogP of 7.07, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[3-(4-butylphenoxy)propylsulfonyl]phenyl]-3-methylbutyl]-N',N'-dipropylethane-1,2-diamine is sourced from PubChem (CID 21422442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).