2-(aminomethyl)-4-(4-propylsulfonylphenyl)hexan-1-ol

C16H27NO3S — CID 83927291

IUPAC2-(aminomethyl)-4-(4-propylsulfonylphenyl)hexan-1-ol
SMILESCCCS(=O)(=O)c1ccc(C(CC)CC(CN)CO)cc1
InChIInChI=1S/C16H27NO3S/c1-3-9-21(19,20)16-7-5-15(6-8-16)14(4-2)10-13(11-17)12-18/h5-8,13-14,18H,3-4,9-12,17H2,1-2H3
InChIKeyQQRNXPBHTPLIJK-UHFFFAOYSA-N
MW313.46 g/mol
LogP2.32
Rot. Bonds9

About 2-(aminomethyl)-4-(4-propylsulfonylphenyl)hexan-1-ol

2-(aminomethyl)-4-(4-propylsulfonylphenyl)hexan-1-ol (PubChem CID 83927291) has the molecular formula C16H27NO3S and a molecular weight of 313.46 g/mol. Its IUPAC name is 2-(aminomethyl)-4-(4-propylsulfonylphenyl)hexan-1-ol.

Molecular Properties

Compound Name2-(aminomethyl)-4-(4-propylsulfonylphenyl)hexan-1-ol
PubChem CID83927291
Molecular FormulaC16H27NO3S
Molecular Weight313.46 g/mol
Exact Mass313.17
IUPAC Name2-(aminomethyl)-4-(4-propylsulfonylphenyl)hexan-1-ol
SMILESCCCS(=O)(=O)c1ccc(C(CC)CC(CN)CO)cc1
InChIInChI=1S/C16H27NO3S/c1-3-9-21(19,20)16-7-5-15(6-8-16)14(4-2)10-13(11-17)12-18/h5-8,13-14,18H,3-4,9-12,17H2,1-2H3
InChIKeyQQRNXPBHTPLIJK-UHFFFAOYSA-N
XLogP2.32
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.46
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(aminomethyl)-4-(4-butylphenyl)hexan-1-ol
CID 83921754
1-amino-4-(4-ethylsulfonylphenyl)hexan-2-ol
CID 83927251
2-(aminomethyl)-4-(4-ethoxyphenyl)hexan-1-ol
CID 83932187
4-(3-propylsulfonylphenyl)hexane-1,2-diol
CID 83926774
2-(aminomethyl)-4-(4-phenylmethoxyphenyl)hexan-1-ol
CID 83932910
1-(4-propylsulfonylphenyl)butan-1-amine
CID 82550637
2-(aminomethyl)-4-(3-bromo-4-methoxyphenyl)hexan-1-ol
CID 83926083
(4-propylsulfonylphenyl)methanamine
CID 57438061
4-propylsulfonylbenzenesulfonic acid
CID 163962227
1-(2-chloropentan-3-yl)-4-propylsulfonylbenzene
CID 63205338
3-(4-propylsulfonylphenyl)sulfanylpropane-1,2-diol
CID 79682734
3-bromo-2-(4-propylsulfonylphenyl)propanenitrile
CID 63215778

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-4-(4-propylsulfonylphenyl)hexan-1-ol?
The IUPAC name of 2-(aminomethyl)-4-(4-propylsulfonylphenyl)hexan-1-ol (CID 83927291) is 2-(aminomethyl)-4-(4-propylsulfonylphenyl)hexan-1-ol.
What is the SMILES notation for 2-(aminomethyl)-4-(4-propylsulfonylphenyl)hexan-1-ol?
The canonical SMILES for 2-(aminomethyl)-4-(4-propylsulfonylphenyl)hexan-1-ol is CCCS(=O)(=O)c1ccc(C(CC)CC(CN)CO)cc1.
What is the InChIKey of 2-(aminomethyl)-4-(4-propylsulfonylphenyl)hexan-1-ol?
The InChIKey is QQRNXPBHTPLIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3S/c1-3-9-21(19,20)16-7-5-15(6-8-16)14(4-2)10-13(11-17)12-18/h5-8,13-14,18H,3-4,9-12,17H2,1-2H3.
What are the key properties of 2-(aminomethyl)-4-(4-propylsulfonylphenyl)hexan-1-ol?
2-(aminomethyl)-4-(4-propylsulfonylphenyl)hexan-1-ol has a molecular weight of 313.46 g/mol, XLogP of 2.32, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-4-(4-propylsulfonylphenyl)hexan-1-ol is sourced from PubChem (CID 83927291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).