N-[(3-ethynylphenyl)methyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-amine

C21H21NO — CID 139013466

IUPACN-[(3-ethynylphenyl)methyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-amine
SMILESC#Cc1cccc(CNC2CC3(CCC3)Oc3ccccc32)c1
InChIInChI=1S/C21H21NO/c1-2-16-7-5-8-17(13-16)15-22-19-14-21(11-6-12-21)23-20-10-4-3-9-18(19)20/h1,3-5,7-10,13,19,22H,6,11-12,14-15H2
InChIKeyHCYWXPCJTMDUCY-UHFFFAOYSA-N
MW303.41 g/mol
LogP4.20
Rot. Bonds3

About N-[(3-ethynylphenyl)methyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-amine

N-[(3-ethynylphenyl)methyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-amine (PubChem CID 139013466) has the molecular formula C21H21NO and a molecular weight of 303.41 g/mol. Its IUPAC name is N-[(3-ethynylphenyl)methyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-amine.

Molecular Properties

Compound NameN-[(3-ethynylphenyl)methyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-amine
PubChem CID139013466
Molecular FormulaC21H21NO
Molecular Weight303.41 g/mol
Exact Mass303.16
IUPAC NameN-[(3-ethynylphenyl)methyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-amine
SMILESC#Cc1cccc(CNC2CC3(CCC3)Oc3ccccc32)c1
InChIInChI=1S/C21H21NO/c1-2-16-7-5-8-17(13-16)15-22-19-14-21(11-6-12-21)23-20-10-4-3-9-18(19)20/h1,3-5,7-10,13,19,22H,6,11-12,14-15H2
InChIKeyHCYWXPCJTMDUCY-UHFFFAOYSA-N
XLogP4.20
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 54.20
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

1-(2-(2-Ethoxyphenyl)-1-phenylethyl)piperazine
CID 11289879
4-Phenylspiro[chromene-2,4''-piperidine]
CID 25129089
1-(1-Phenyl-2-(2-propoxyphenyl)ethyl)piperazine
CID 44414723
(2-Isopropoxy-benzyl)-((2S,3S)-2-phenyl-piperidin-3-yl)-amine
CID 10268178
1''-Benzylspiro[chroman-2,4''-piperidine]
CID 10661409
9H-Xanthen-9-amine
CID 602451
(R)-1-(2-(2-ethoxyphenyl)-1-phenylethyl)piperazine hydrochloride
CID 16043230
Cambridge id 6649276
CID 5013889
N-methyl-1-(2-(p-tolyloxy)phenyl)ethanamine
CID 43285101
4-Phenyl-3,4-dihydrospiro[chromene-2,4''-piperidine]
CID 44568829
N-benzyl-1-(7-methoxy-2,2-dimethyl-chroman-6-yl)ethanamine
CID 73333526
1-(7-methoxy-2,2-dimethyl-chroman-6-yl)-N-phenethyl-ethanamine
CID 73333527

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethynylphenyl)methyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-amine?
The IUPAC name of N-[(3-ethynylphenyl)methyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-amine (CID 139013466) is N-[(3-ethynylphenyl)methyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-amine.
What is the SMILES notation for N-[(3-ethynylphenyl)methyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-amine?
The canonical SMILES for N-[(3-ethynylphenyl)methyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-amine is C#Cc1cccc(CNC2CC3(CCC3)Oc3ccccc32)c1.
What is the InChIKey of N-[(3-ethynylphenyl)methyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-amine?
The InChIKey is HCYWXPCJTMDUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO/c1-2-16-7-5-8-17(13-16)15-22-19-14-21(11-6-12-21)23-20-10-4-3-9-18(19)20/h1,3-5,7-10,13,19,22H,6,11-12,14-15H2.
What are the key properties of N-[(3-ethynylphenyl)methyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-amine?
N-[(3-ethynylphenyl)methyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-amine has a molecular weight of 303.41 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethynylphenyl)methyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-amine is sourced from PubChem (CID 139013466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).