3-chloro-5-[(pent-1-en-2-ylamino)methyl]phenol

C12H16ClNO — CID 166967449

IUPAC3-chloro-5-[(pent-1-en-2-ylamino)methyl]phenol
SMILESC=C(CCC)NCc1cc(O)cc(Cl)c1
InChIInChI=1S/C12H16ClNO/c1-3-4-9(2)14-8-10-5-11(13)7-12(15)6-10/h5-7,14-15H,2-4,8H2,1H3
InChIKeyZFRAGZAQVGIXPG-UHFFFAOYSA-N
MW225.72 g/mol
LogP3.45
Rot. Bonds5

About 3-chloro-5-[(pent-1-en-2-ylamino)methyl]phenol

3-chloro-5-[(pent-1-en-2-ylamino)methyl]phenol (PubChem CID 166967449) has the molecular formula C12H16ClNO and a molecular weight of 225.72 g/mol. Its IUPAC name is 3-chloro-5-[(pent-1-en-2-ylamino)methyl]phenol.

Molecular Properties

Compound Name3-chloro-5-[(pent-1-en-2-ylamino)methyl]phenol
PubChem CID166967449
Molecular FormulaC12H16ClNO
Molecular Weight225.72 g/mol
Exact Mass225.09
IUPAC Name3-chloro-5-[(pent-1-en-2-ylamino)methyl]phenol
SMILESC=C(CCC)NCc1cc(O)cc(Cl)c1
InChIInChI=1S/C12H16ClNO/c1-3-4-9(2)14-8-10-5-11(13)7-12(15)6-10/h5-7,14-15H,2-4,8H2,1H3
InChIKeyZFRAGZAQVGIXPG-UHFFFAOYSA-N
XLogP3.45
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.72
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[(pent-1-en-2-ylamino)methyl]phenol?
The IUPAC name of 3-chloro-5-[(pent-1-en-2-ylamino)methyl]phenol (CID 166967449) is 3-chloro-5-[(pent-1-en-2-ylamino)methyl]phenol.
What is the SMILES notation for 3-chloro-5-[(pent-1-en-2-ylamino)methyl]phenol?
The canonical SMILES for 3-chloro-5-[(pent-1-en-2-ylamino)methyl]phenol is C=C(CCC)NCc1cc(O)cc(Cl)c1.
What is the InChIKey of 3-chloro-5-[(pent-1-en-2-ylamino)methyl]phenol?
The InChIKey is ZFRAGZAQVGIXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO/c1-3-4-9(2)14-8-10-5-11(13)7-12(15)6-10/h5-7,14-15H,2-4,8H2,1H3.
What are the key properties of 3-chloro-5-[(pent-1-en-2-ylamino)methyl]phenol?
3-chloro-5-[(pent-1-en-2-ylamino)methyl]phenol has a molecular weight of 225.72 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[(pent-1-en-2-ylamino)methyl]phenol is sourced from PubChem (CID 166967449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).