1-(2-chlorophenyl)-2-(hex-1-yn-3-ylamino)ethanol

C14H18ClNO — CID 114161254

IUPAC1-(2-chlorophenyl)-2-(hex-1-yn-3-ylamino)ethanol
SMILESC#CC(CCC)NCC(O)c1ccccc1Cl
InChIInChI=1S/C14H18ClNO/c1-3-7-11(4-2)16-10-14(17)12-8-5-6-9-13(12)15/h2,5-6,8-9,11,14,16-17H,3,7,10H2,1H3
InChIKeyWZHNVCZDWCLNTG-UHFFFAOYSA-N
MW251.76 g/mol
LogP2.76
Rot. Bonds6

About 1-(2-chlorophenyl)-2-(hex-1-yn-3-ylamino)ethanol

1-(2-chlorophenyl)-2-(hex-1-yn-3-ylamino)ethanol (PubChem CID 114161254) has the molecular formula C14H18ClNO and a molecular weight of 251.76 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-2-(hex-1-yn-3-ylamino)ethanol.

Molecular Properties

Compound Name1-(2-chlorophenyl)-2-(hex-1-yn-3-ylamino)ethanol
PubChem CID114161254
Molecular FormulaC14H18ClNO
Molecular Weight251.76 g/mol
Exact Mass251.11
IUPAC Name1-(2-chlorophenyl)-2-(hex-1-yn-3-ylamino)ethanol
SMILESC#CC(CCC)NCC(O)c1ccccc1Cl
InChIInChI=1S/C14H18ClNO/c1-3-7-11(4-2)16-10-14(17)12-8-5-6-9-13(12)15/h2,5-6,8-9,11,14,16-17H,3,7,10H2,1H3
InChIKeyWZHNVCZDWCLNTG-UHFFFAOYSA-N
XLogP2.76
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.76
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-chlorophenyl)-2-(pentan-2-ylamino)ethanol
CID 60898219
3-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]pentan-1-ol
CID 113495705
1-(2-chlorophenyl)-2-(3-methylpentan-2-ylamino)ethanol
CID 54950007
2-(hex-1-yn-3-ylamino)-1-thiophen-2-ylethanol
CID 106229852
1-(furan-2-yl)-2-(hex-1-yn-3-ylamino)ethanol
CID 106229854
1-(2-chlorophenyl)-2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]ethanol
CID 81378384
(1S)-1-(2-chlorophenyl)-2-(propan-2-ylamino)ethanol;hydrochloride
CID 76957004
3-[[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]methyl]hexan-1-ol
CID 106115231
sodium;1-(2-chlorophenyl)-2-(propan-2-ylamino)ethanol;hydride;hydrate;hydrochloride
CID 173081164
1-(2-chlorophenyl)hexan-1-ol
CID 62606389
3-chloro-2-[(hex-1-yn-3-ylamino)methyl]phenol
CID 106227360
2-(hex-1-yn-3-ylamino)-1-[4-(2-methylpropyl)phenyl]ethanol
CID 106229712

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-2-(hex-1-yn-3-ylamino)ethanol?
The IUPAC name of 1-(2-chlorophenyl)-2-(hex-1-yn-3-ylamino)ethanol (CID 114161254) is 1-(2-chlorophenyl)-2-(hex-1-yn-3-ylamino)ethanol.
What is the SMILES notation for 1-(2-chlorophenyl)-2-(hex-1-yn-3-ylamino)ethanol?
The canonical SMILES for 1-(2-chlorophenyl)-2-(hex-1-yn-3-ylamino)ethanol is C#CC(CCC)NCC(O)c1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)-2-(hex-1-yn-3-ylamino)ethanol?
The InChIKey is WZHNVCZDWCLNTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO/c1-3-7-11(4-2)16-10-14(17)12-8-5-6-9-13(12)15/h2,5-6,8-9,11,14,16-17H,3,7,10H2,1H3.
What are the key properties of 1-(2-chlorophenyl)-2-(hex-1-yn-3-ylamino)ethanol?
1-(2-chlorophenyl)-2-(hex-1-yn-3-ylamino)ethanol has a molecular weight of 251.76 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-2-(hex-1-yn-3-ylamino)ethanol is sourced from PubChem (CID 114161254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).