(E)-4-[3-(3-aminopropyl)phenyl]-2-methylbut-3-en-2-ol

C14H21NO — CID 25101791

IUPAC(E)-4-[3-(3-aminopropyl)phenyl]-2-methylbut-3-en-2-ol
SMILESCC(C)(O)/C=C/c1cccc(CCCN)c1
InChIInChI=1S/C14H21NO/c1-14(2,16)9-8-13-6-3-5-12(11-13)7-4-10-15/h3,5-6,8-9,11,16H,4,7,10,15H2,1-2H3/b9-8+
InChIKeyQQKHNSWZQLKIDO-CMDGGOBGSA-N
MW219.33 g/mol
LogP2.36
Rot. Bonds5

About (E)-4-[3-(3-aminopropyl)phenyl]-2-methylbut-3-en-2-ol

(E)-4-[3-(3-aminopropyl)phenyl]-2-methylbut-3-en-2-ol (PubChem CID 25101791) has the molecular formula C14H21NO and a molecular weight of 219.33 g/mol. Its IUPAC name is (E)-4-[3-(3-aminopropyl)phenyl]-2-methylbut-3-en-2-ol.

Molecular Properties

Compound Name(E)-4-[3-(3-aminopropyl)phenyl]-2-methylbut-3-en-2-ol
PubChem CID25101791
Molecular FormulaC14H21NO
Molecular Weight219.33 g/mol
Exact Mass219.16
IUPAC Name(E)-4-[3-(3-aminopropyl)phenyl]-2-methylbut-3-en-2-ol
SMILESCC(C)(O)/C=C/c1cccc(CCCN)c1
InChIInChI=1S/C14H21NO/c1-14(2,16)9-8-13-6-3-5-12(11-13)7-4-10-15/h3,5-6,8-9,11,16H,4,7,10,15H2,1-2H3/b9-8+
InChIKeyQQKHNSWZQLKIDO-CMDGGOBGSA-N
XLogP2.36
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[3-(3-aminopropyl)phenyl]-2-methylbut-3-en-2-ol?
The IUPAC name of (E)-4-[3-(3-aminopropyl)phenyl]-2-methylbut-3-en-2-ol (CID 25101791) is (E)-4-[3-(3-aminopropyl)phenyl]-2-methylbut-3-en-2-ol.
What is the SMILES notation for (E)-4-[3-(3-aminopropyl)phenyl]-2-methylbut-3-en-2-ol?
The canonical SMILES for (E)-4-[3-(3-aminopropyl)phenyl]-2-methylbut-3-en-2-ol is CC(C)(O)/C=C/c1cccc(CCCN)c1.
What is the InChIKey of (E)-4-[3-(3-aminopropyl)phenyl]-2-methylbut-3-en-2-ol?
The InChIKey is QQKHNSWZQLKIDO-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H21NO/c1-14(2,16)9-8-13-6-3-5-12(11-13)7-4-10-15/h3,5-6,8-9,11,16H,4,7,10,15H2,1-2H3/b9-8+.
What are the key properties of (E)-4-[3-(3-aminopropyl)phenyl]-2-methylbut-3-en-2-ol?
(E)-4-[3-(3-aminopropyl)phenyl]-2-methylbut-3-en-2-ol has a molecular weight of 219.33 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[3-(3-aminopropyl)phenyl]-2-methylbut-3-en-2-ol is sourced from PubChem (CID 25101791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).