N,N-dimethyl-4-[(3-methyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)methyl]aniline

C17H25N3O — CID 134799440

IUPACN,N-dimethyl-4-[(3-methyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)methyl]aniline
SMILESCC1=NOC2(CCN(Cc3ccc(N(C)C)cc3)CC2)C1
InChIInChI=1S/C17H25N3O/c1-14-12-17(21-18-14)8-10-20(11-9-17)13-15-4-6-16(7-5-15)19(2)3/h4-7H,8-13H2,1-3H3
InChIKeyJFUPGFIGSIRXQH-UHFFFAOYSA-N
MW287.41 g/mol
LogP2.88
Rot. Bonds3

About N,N-dimethyl-4-[(3-methyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)methyl]aniline

N,N-dimethyl-4-[(3-methyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)methyl]aniline (PubChem CID 134799440) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is N,N-dimethyl-4-[(3-methyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)methyl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[(3-methyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)methyl]aniline
PubChem CID134799440
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC NameN,N-dimethyl-4-[(3-methyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)methyl]aniline
SMILESCC1=NOC2(CCN(Cc3ccc(N(C)C)cc3)CC2)C1
InChIInChI=1S/C17H25N3O/c1-14-12-17(21-18-14)8-10-20(11-9-17)13-15-4-6-16(7-5-15)19(2)3/h4-7H,8-13H2,1-3H3
InChIKeyJFUPGFIGSIRXQH-UHFFFAOYSA-N
XLogP2.88
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3-bromo-8-[(4-methylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene
CID 58134947
3-methyl-7-(pyridin-3-ylmethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene
CID 134794148
(5S)-N-cyclobutyl-7-[[4-(dimethylamino)phenyl]methyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
CID 97396180
8-[[4-(dimethylamino)phenyl]methyl]-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 131657932
3-benzyl-8-[(4-chlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene
CID 134790998
1-[4-[[4-(dimethylamino)phenyl]methyl]piperazin-1-yl]ethanone
CID 30981259
8-[(4-chlorophenyl)methyl]-3-pyrimidin-5-yloxy-1-oxa-2,8-diazaspiro[4.5]dec-2-ene
CID 58134913
N-[[8-[[4-(dimethylamino)phenyl]methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]pyridine-2-carboxamide
CID 45238728
4-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-N,N-dimethylaniline
CID 2845948
[4-(dimethylamino)piperidin-1-yl]-[(5R)-7-[(4-ethylphenyl)methyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-3-yl]methanone
CID 97491444
(3R)-1-[[4-(dimethylamino)phenyl]methyl]pyrrolidin-3-ol
CID 103881907
(3R)-1-[[4-(dimethylamino)phenyl]methyl]pyrrolidin-3-amine
CID 94339766

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[(3-methyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)methyl]aniline?
The IUPAC name of N,N-dimethyl-4-[(3-methyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)methyl]aniline (CID 134799440) is N,N-dimethyl-4-[(3-methyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)methyl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[(3-methyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)methyl]aniline?
The canonical SMILES for N,N-dimethyl-4-[(3-methyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)methyl]aniline is CC1=NOC2(CCN(Cc3ccc(N(C)C)cc3)CC2)C1.
What is the InChIKey of N,N-dimethyl-4-[(3-methyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)methyl]aniline?
The InChIKey is JFUPGFIGSIRXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O/c1-14-12-17(21-18-14)8-10-20(11-9-17)13-15-4-6-16(7-5-15)19(2)3/h4-7H,8-13H2,1-3H3.
What are the key properties of N,N-dimethyl-4-[(3-methyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)methyl]aniline?
N,N-dimethyl-4-[(3-methyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)methyl]aniline has a molecular weight of 287.41 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[(3-methyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)methyl]aniline is sourced from PubChem (CID 134799440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).