3-chloro-2-[(hex-1-yn-3-ylamino)methyl]phenol

C13H16ClNO — CID 106227360

IUPAC3-chloro-2-[(hex-1-yn-3-ylamino)methyl]phenol
SMILESC#CC(CCC)NCc1c(O)cccc1Cl
InChIInChI=1S/C13H16ClNO/c1-3-6-10(4-2)15-9-11-12(14)7-5-8-13(11)16/h2,5,7-8,10,15-16H,3,6,9H2,1H3
InChIKeyJLVVKPKOUZHERQ-UHFFFAOYSA-N
MW237.73 g/mol
LogP2.94
Rot. Bonds5

About 3-chloro-2-[(hex-1-yn-3-ylamino)methyl]phenol

3-chloro-2-[(hex-1-yn-3-ylamino)methyl]phenol (PubChem CID 106227360) has the molecular formula C13H16ClNO and a molecular weight of 237.73 g/mol. Its IUPAC name is 3-chloro-2-[(hex-1-yn-3-ylamino)methyl]phenol.

Molecular Properties

Compound Name3-chloro-2-[(hex-1-yn-3-ylamino)methyl]phenol
PubChem CID106227360
Molecular FormulaC13H16ClNO
Molecular Weight237.73 g/mol
Exact Mass237.09
IUPAC Name3-chloro-2-[(hex-1-yn-3-ylamino)methyl]phenol
SMILESC#CC(CCC)NCc1c(O)cccc1Cl
InChIInChI=1S/C13H16ClNO/c1-3-6-10(4-2)15-9-11-12(14)7-5-8-13(11)16/h2,5,7-8,10,15-16H,3,6,9H2,1H3
InChIKeyJLVVKPKOUZHERQ-UHFFFAOYSA-N
XLogP2.94
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.73
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-chloro-2-[(3-methylbutan-2-ylamino)methyl]phenol
CID 75361231
3-chloro-2-[(1-methoxypentan-2-ylamino)methyl]phenol
CID 113276514
2-[(2-chloro-6-hydroxyphenyl)methylamino]propanenitrile
CID 130678450
N-[(2,4-dichlorophenyl)methyl]hex-1-yn-3-amine
CID 106226010
1-(2-chlorophenyl)-2-(hex-1-yn-3-ylamino)ethanol
CID 114161254
N-[(4-chloro-2-fluorophenyl)methyl]hex-1-yn-3-amine
CID 106227209
6-[(hex-1-yn-3-ylamino)methyl]pyridine-2-carboxylic acid
CID 106231878
N-[(2-chloro-4-fluorophenyl)methyl]hex-1-yn-3-amine
CID 107234203
N-[(3-chloro-4-fluorophenyl)methyl]hex-1-yn-3-amine
CID 107234241
3-chloro-2-[(1-ethoxypropan-2-ylamino)methyl]phenol
CID 78960257
3-chloro-2-[[[(2S)-1-methoxypropan-2-yl]amino]methyl]phenol
CID 96951594
5-[(hex-1-yn-3-ylamino)methyl]furan-2-sulfonamide
CID 114160925

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(hex-1-yn-3-ylamino)methyl]phenol?
The IUPAC name of 3-chloro-2-[(hex-1-yn-3-ylamino)methyl]phenol (CID 106227360) is 3-chloro-2-[(hex-1-yn-3-ylamino)methyl]phenol.
What is the SMILES notation for 3-chloro-2-[(hex-1-yn-3-ylamino)methyl]phenol?
The canonical SMILES for 3-chloro-2-[(hex-1-yn-3-ylamino)methyl]phenol is C#CC(CCC)NCc1c(O)cccc1Cl.
What is the InChIKey of 3-chloro-2-[(hex-1-yn-3-ylamino)methyl]phenol?
The InChIKey is JLVVKPKOUZHERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO/c1-3-6-10(4-2)15-9-11-12(14)7-5-8-13(11)16/h2,5,7-8,10,15-16H,3,6,9H2,1H3.
What are the key properties of 3-chloro-2-[(hex-1-yn-3-ylamino)methyl]phenol?
3-chloro-2-[(hex-1-yn-3-ylamino)methyl]phenol has a molecular weight of 237.73 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(hex-1-yn-3-ylamino)methyl]phenol is sourced from PubChem (CID 106227360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).