3-amino-1-(4-butylphenyl)propane-1,2-diol

C13H21NO2 — CID 170828276

IUPAC3-amino-1-(4-butylphenyl)propane-1,2-diol
SMILESCCCCc1ccc(C(O)C(O)CN)cc1
InChIInChI=1S/C13H21NO2/c1-2-3-4-10-5-7-11(8-6-10)13(16)12(15)9-14/h5-8,12-13,15-16H,2-4,9,14H2,1H3
InChIKeyFURZFYYQTQJRPO-UHFFFAOYSA-N
MW223.32 g/mol
LogP1.38
Rot. Bonds6

About 3-amino-1-(4-butylphenyl)propane-1,2-diol

3-amino-1-(4-butylphenyl)propane-1,2-diol (PubChem CID 170828276) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 3-amino-1-(4-butylphenyl)propane-1,2-diol.

Molecular Properties

Compound Name3-amino-1-(4-butylphenyl)propane-1,2-diol
PubChem CID170828276
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name3-amino-1-(4-butylphenyl)propane-1,2-diol
SMILESCCCCc1ccc(C(O)C(O)CN)cc1
InChIInChI=1S/C13H21NO2/c1-2-3-4-10-5-7-11(8-6-10)13(16)12(15)9-14/h5-8,12-13,15-16H,2-4,9,14H2,1H3
InChIKeyFURZFYYQTQJRPO-UHFFFAOYSA-N
XLogP1.38
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-butylphenyl)-3-chloropropane-1,2-diol
CID 171862284
3-amino-1-[4-(2-aminoethyl)phenyl]propane-1,2-diol
CID 170828089
2-amino-1-(4-butylphenyl)-3-methylbutan-1-ol
CID 112512257
1-(4-butylphenyl)-2-phenylbutan-1-ol
CID 63427121
2-(4-butylphenyl)-3-methylbutan-1-amine
CID 112507875
1-(4-butylphenyl)butan-1-ol
CID 61088483
2-amino-1-(4-octylphenyl)propane-1,3-diol
CID 135162597
2-amino-1-(4-butylphenyl)-4-(methylamino)butan-1-ol
CID 83921763
(1R)-1-(4-pentylphenyl)ethane-1,2-diamine
CID 66517020
ethyl 2-[4-(3-amino-1,2-dihydroxypropyl)phenyl]acetate
CID 170828878
bis(4-tridecylphenyl)methanol
CID 139673626
1-butyl-4-propan-2-ylbenzene;hexane
CID 142937575

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(4-butylphenyl)propane-1,2-diol?
The IUPAC name of 3-amino-1-(4-butylphenyl)propane-1,2-diol (CID 170828276) is 3-amino-1-(4-butylphenyl)propane-1,2-diol.
What is the SMILES notation for 3-amino-1-(4-butylphenyl)propane-1,2-diol?
The canonical SMILES for 3-amino-1-(4-butylphenyl)propane-1,2-diol is CCCCc1ccc(C(O)C(O)CN)cc1.
What is the InChIKey of 3-amino-1-(4-butylphenyl)propane-1,2-diol?
The InChIKey is FURZFYYQTQJRPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-2-3-4-10-5-7-11(8-6-10)13(16)12(15)9-14/h5-8,12-13,15-16H,2-4,9,14H2,1H3.
What are the key properties of 3-amino-1-(4-butylphenyl)propane-1,2-diol?
3-amino-1-(4-butylphenyl)propane-1,2-diol has a molecular weight of 223.32 g/mol, XLogP of 1.38, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(4-butylphenyl)propane-1,2-diol is sourced from PubChem (CID 170828276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).