3-[[3-(3-chlorophenyl)prop-2-ynyl-propylamino]methyl]phenol

C19H20ClNO — CID 139688363

IUPAC3-[[3-(3-chlorophenyl)prop-2-ynyl-propylamino]methyl]phenol
SMILESCCCN(CC#Cc1cccc(Cl)c1)Cc1cccc(O)c1
InChIInChI=1S/C19H20ClNO/c1-2-11-21(15-17-7-4-10-19(22)14-17)12-5-8-16-6-3-9-18(20)13-16/h3-4,6-7,9-10,13-14,22H,2,11-12,15H2,1H3
InChIKeyZLHHVMLHFIHWQM-UHFFFAOYSA-N
MW313.83 g/mol
LogP4.31
Rot. Bonds5

About 3-[[3-(3-chlorophenyl)prop-2-ynyl-propylamino]methyl]phenol

3-[[3-(3-chlorophenyl)prop-2-ynyl-propylamino]methyl]phenol (PubChem CID 139688363) has the molecular formula C19H20ClNO and a molecular weight of 313.83 g/mol. Its IUPAC name is 3-[[3-(3-chlorophenyl)prop-2-ynyl-propylamino]methyl]phenol.

Molecular Properties

Compound Name3-[[3-(3-chlorophenyl)prop-2-ynyl-propylamino]methyl]phenol
PubChem CID139688363
Molecular FormulaC19H20ClNO
Molecular Weight313.83 g/mol
Exact Mass313.12
IUPAC Name3-[[3-(3-chlorophenyl)prop-2-ynyl-propylamino]methyl]phenol
SMILESCCCN(CC#Cc1cccc(Cl)c1)Cc1cccc(O)c1
InChIInChI=1S/C19H20ClNO/c1-2-11-21(15-17-7-4-10-19(22)14-17)12-5-8-16-6-3-9-18(20)13-16/h3-4,6-7,9-10,13-14,22H,2,11-12,15H2,1H3
InChIKeyZLHHVMLHFIHWQM-UHFFFAOYSA-N
XLogP4.31
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.83
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[(3-hydroxyphenyl)methyl-propylamino]prop-1-ynyl]benzaldehyde
CID 139688367
3-[[ethyl(3-phenylprop-2-ynyl)amino]methyl]phenol
CID 139688349
N-[(3-chlorophenyl)methyl]-N-ethylethanamine
CID 21325551
3-(3,4-dichlorophenyl)-N,N-dipropylprop-2-yn-1-amine
CID 146003063
3-(4-chlorophenyl)-N,N-dipropylprop-2-yn-1-amine;hydrochloride
CID 3049689
2-[(3-chlorophenyl)methyl-ethylamino]ethanol
CID 60685456
4-[3-(diethylaminomethyl)phenyl]but-3-yn-1-ol
CID 54969736
N-[(3-chlorophenyl)methyl]-N-[(2-methylpyrazol-3-yl)methyl]propan-1-amine
CID 134707839
4-[3-[[methyl(propyl)amino]methyl]phenyl]but-3-yn-1-ol
CID 54969699
N-[(3-chlorophenyl)methyl]-N-ethyl-2-methylsulfanylethanamine
CID 112829058
3-(4-chloro-3-fluorophenyl)-N,N-dipropylprop-2-yn-1-amine
CID 146002877
3-(3-chloroprop-1-ynyl)phenol
CID 91875199

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(3-chlorophenyl)prop-2-ynyl-propylamino]methyl]phenol?
The IUPAC name of 3-[[3-(3-chlorophenyl)prop-2-ynyl-propylamino]methyl]phenol (CID 139688363) is 3-[[3-(3-chlorophenyl)prop-2-ynyl-propylamino]methyl]phenol.
What is the SMILES notation for 3-[[3-(3-chlorophenyl)prop-2-ynyl-propylamino]methyl]phenol?
The canonical SMILES for 3-[[3-(3-chlorophenyl)prop-2-ynyl-propylamino]methyl]phenol is CCCN(CC#Cc1cccc(Cl)c1)Cc1cccc(O)c1.
What is the InChIKey of 3-[[3-(3-chlorophenyl)prop-2-ynyl-propylamino]methyl]phenol?
The InChIKey is ZLHHVMLHFIHWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO/c1-2-11-21(15-17-7-4-10-19(22)14-17)12-5-8-16-6-3-9-18(20)13-16/h3-4,6-7,9-10,13-14,22H,2,11-12,15H2,1H3.
What are the key properties of 3-[[3-(3-chlorophenyl)prop-2-ynyl-propylamino]methyl]phenol?
3-[[3-(3-chlorophenyl)prop-2-ynyl-propylamino]methyl]phenol has a molecular weight of 313.83 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(3-chlorophenyl)prop-2-ynyl-propylamino]methyl]phenol is sourced from PubChem (CID 139688363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).