5-(3-azaspiro[5.5]undecan-3-ylmethyl)-2-methylaniline

C18H28N2 — CID 62930793

IUPAC5-(3-azaspiro[5.5]undecan-3-ylmethyl)-2-methylaniline
SMILESCc1ccc(CN2CCC3(CCCCC3)CC2)cc1N
InChIInChI=1S/C18H28N2/c1-15-5-6-16(13-17(15)19)14-20-11-9-18(10-12-20)7-3-2-4-8-18/h5-6,13H,2-4,7-12,14,19H2,1H3
InChIKeyRHISNYAHYNOSOH-UHFFFAOYSA-N
MW272.44 g/mol
LogP4.12
Rot. Bonds2

About 5-(3-azaspiro[5.5]undecan-3-ylmethyl)-2-methylaniline

5-(3-azaspiro[5.5]undecan-3-ylmethyl)-2-methylaniline (PubChem CID 62930793) has the molecular formula C18H28N2 and a molecular weight of 272.44 g/mol. Its IUPAC name is 5-(3-azaspiro[5.5]undecan-3-ylmethyl)-2-methylaniline.

Molecular Properties

Compound Name5-(3-azaspiro[5.5]undecan-3-ylmethyl)-2-methylaniline
PubChem CID62930793
Molecular FormulaC18H28N2
Molecular Weight272.44 g/mol
Exact Mass272.23
IUPAC Name5-(3-azaspiro[5.5]undecan-3-ylmethyl)-2-methylaniline
SMILESCc1ccc(CN2CCC3(CCCCC3)CC2)cc1N
InChIInChI=1S/C18H28N2/c1-15-5-6-16(13-17(15)19)14-20-11-9-18(10-12-20)7-3-2-4-8-18/h5-6,13H,2-4,7-12,14,19H2,1H3
InChIKeyRHISNYAHYNOSOH-UHFFFAOYSA-N
XLogP4.12
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.44
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(8-azaspiro[4.5]decan-8-ylmethyl)-2-bromoaniline
CID 115557187
2-methyl-5-(1,4-oxazepan-4-ylmethyl)aniline
CID 62972113
5-[(4-cyclopentylpiperazin-1-yl)methyl]-2-methylaniline
CID 62368313
3-(3-azaspiro[5.5]undecan-3-ylmethyl)-5-fluoroaniline
CID 115980050
8-(2,3-dihydro-1H-isoindol-5-ylmethyl)-8-azaspiro[4.5]decane
CID 103998282
3-(3-azaspiro[5.5]undecan-3-ylmethyl)-5-methoxyaniline
CID 81144753
4-(3-azaspiro[5.5]undecan-3-ylmethyl)benzoic acid
CID 62935868
[4-(3-azaspiro[5.5]undecan-3-ylmethyl)phenyl]boronic acid
CID 62932300
1-[(3,4-dimethylphenyl)methyl]piperidine;ethane
CID 176955142
1-[(3-amino-4-methylphenyl)methyl]-N,N-dimethylpyrrolidin-3-amine
CID 63532635
5-[(3,4-dimethylpiperazin-1-yl)methyl]-2-methylaniline
CID 63621067
[2-methyl-5-(piperidin-1-ylmethyl)phenyl]methanamine
CID 125454284

Frequently Asked Questions

What is the IUPAC name of 5-(3-azaspiro[5.5]undecan-3-ylmethyl)-2-methylaniline?
The IUPAC name of 5-(3-azaspiro[5.5]undecan-3-ylmethyl)-2-methylaniline (CID 62930793) is 5-(3-azaspiro[5.5]undecan-3-ylmethyl)-2-methylaniline.
What is the SMILES notation for 5-(3-azaspiro[5.5]undecan-3-ylmethyl)-2-methylaniline?
The canonical SMILES for 5-(3-azaspiro[5.5]undecan-3-ylmethyl)-2-methylaniline is Cc1ccc(CN2CCC3(CCCCC3)CC2)cc1N.
What is the InChIKey of 5-(3-azaspiro[5.5]undecan-3-ylmethyl)-2-methylaniline?
The InChIKey is RHISNYAHYNOSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2/c1-15-5-6-16(13-17(15)19)14-20-11-9-18(10-12-20)7-3-2-4-8-18/h5-6,13H,2-4,7-12,14,19H2,1H3.
What are the key properties of 5-(3-azaspiro[5.5]undecan-3-ylmethyl)-2-methylaniline?
5-(3-azaspiro[5.5]undecan-3-ylmethyl)-2-methylaniline has a molecular weight of 272.44 g/mol, XLogP of 4.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-azaspiro[5.5]undecan-3-ylmethyl)-2-methylaniline is sourced from PubChem (CID 62930793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).