3-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]phenyl]prop-2-yn-1-ol

C22H21NO — CID 59562837

IUPAC3-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]phenyl]prop-2-yn-1-ol
SMILESC[C@@H](NCc1cccc(C#CCO)c1)c1cccc2ccccc12
InChIInChI=1S/C22H21NO/c1-17(21-13-5-11-20-10-2-3-12-22(20)21)23-16-19-8-4-7-18(15-19)9-6-14-24/h2-5,7-8,10-13,15,17,23-24H,14,16H2,1H3/t17-/m1/s1
InChIKeyKQPLJBXTEIMSFC-QGZVFWFLSA-N
MW315.42 g/mol
LogP4.03
Rot. Bonds4

About 3-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]phenyl]prop-2-yn-1-ol

3-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]phenyl]prop-2-yn-1-ol (PubChem CID 59562837) has the molecular formula C22H21NO and a molecular weight of 315.42 g/mol. Its IUPAC name is 3-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]phenyl]prop-2-yn-1-ol
PubChem CID59562837
Molecular FormulaC22H21NO
Molecular Weight315.42 g/mol
Exact Mass315.16
IUPAC Name3-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]phenyl]prop-2-yn-1-ol
SMILESC[C@@H](NCc1cccc(C#CCO)c1)c1cccc2ccccc12
InChIInChI=1S/C22H21NO/c1-17(21-13-5-11-20-10-2-3-12-22(20)21)23-16-19-8-4-7-18(15-19)9-6-14-24/h2-5,7-8,10-13,15,17,23-24H,14,16H2,1H3/t17-/m1/s1
InChIKeyKQPLJBXTEIMSFC-QGZVFWFLSA-N
XLogP4.03
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 54.03
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

(1R)-1-naphthalen-1-yl-N-[[3-(2-phenylethynyl)phenyl]methyl]ethanamine
CID 59562831
(1R)-1-naphthalen-1-yl-N-[[3-(2-trimethylsilylethynyl)phenyl]methyl]ethanamine
CID 59562929
3-(3-hydroxyprop-1-ynyl)-N-(1-naphthalen-1-ylethyl)benzamide
CID 155963043
2-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]phenyl]propan-2-amine
CID 70834368
N-[(3-chlorophenyl)methyl]-2-[[(1S)-1-naphthalen-1-ylethyl]amino]acetamide
CID 9397735
3-[[1-(2-chlorophenyl)ethylamino]methyl]benzonitrile
CID 43181376
N-[(9-ethylcarbazol-3-yl)methyl]-1-naphthalen-1-ylethanamine
CID 21087531
N-[(4-fluorophenyl)methyl]-1-naphthalen-1-ylethanamine
CID 43178671
N-[(4-ethoxyphenyl)methyl]-1-naphthalen-1-ylethanamine
CID 60590175
1-naphthalen-1-yl-N-[(3-pyridin-2-ylphenyl)methyl]ethanamine
CID 22391282
N-[(3-chloro-4-methoxyphenyl)methyl]-1-naphthalen-1-ylethanamine;hydrochloride
CID 18357734
N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2-methylsulfonylpropanamide
CID 104520929

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]phenyl]prop-2-yn-1-ol (CID 59562837) is 3-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]phenyl]prop-2-yn-1-ol is C[C@@H](NCc1cccc(C#CCO)c1)c1cccc2ccccc12.
What is the InChIKey of 3-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]phenyl]prop-2-yn-1-ol?
The InChIKey is KQPLJBXTEIMSFC-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H21NO/c1-17(21-13-5-11-20-10-2-3-12-22(20)21)23-16-19-8-4-7-18(15-19)9-6-14-24/h2-5,7-8,10-13,15,17,23-24H,14,16H2,1H3/t17-/m1/s1.
What are the key properties of 3-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]phenyl]prop-2-yn-1-ol?
3-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]phenyl]prop-2-yn-1-ol has a molecular weight of 315.42 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 59562837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).