4-(1,9-diazaspiro[5.5]undecan-9-yl)-2-methoxycyclohexa-1,3-dien-1-amine

C16H27N3O — CID 70895108

IUPAC4-(1,9-diazaspiro[5.5]undecan-9-yl)-2-methoxycyclohexa-1,3-dien-1-amine
SMILESCOC1=C(N)CCC(N2CCC3(CCCCN3)CC2)=C1
InChIInChI=1S/C16H27N3O/c1-20-15-12-13(4-5-14(15)17)19-10-7-16(8-11-19)6-2-3-9-18-16/h12,18H,2-11,17H2,1H3
InChIKeyZGCFEDLSUZJPEX-UHFFFAOYSA-N
MW277.41 g/mol
LogP2.09
Rot. Bonds2

About 4-(1,9-diazaspiro[5.5]undecan-9-yl)-2-methoxycyclohexa-1,3-dien-1-amine

4-(1,9-diazaspiro[5.5]undecan-9-yl)-2-methoxycyclohexa-1,3-dien-1-amine (PubChem CID 70895108) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 4-(1,9-diazaspiro[5.5]undecan-9-yl)-2-methoxycyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound Name4-(1,9-diazaspiro[5.5]undecan-9-yl)-2-methoxycyclohexa-1,3-dien-1-amine
PubChem CID70895108
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name4-(1,9-diazaspiro[5.5]undecan-9-yl)-2-methoxycyclohexa-1,3-dien-1-amine
SMILESCOC1=C(N)CCC(N2CCC3(CCCCN3)CC2)=C1
InChIInChI=1S/C16H27N3O/c1-20-15-12-13(4-5-14(15)17)19-10-7-16(8-11-19)6-2-3-9-18-16/h12,18H,2-11,17H2,1H3
InChIKeyZGCFEDLSUZJPEX-UHFFFAOYSA-N
XLogP2.09
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1,9-diazaspiro[5.5]undecan-9-yl)-2-methoxycyclohexa-1,3-dien-1-amine?
The IUPAC name of 4-(1,9-diazaspiro[5.5]undecan-9-yl)-2-methoxycyclohexa-1,3-dien-1-amine (CID 70895108) is 4-(1,9-diazaspiro[5.5]undecan-9-yl)-2-methoxycyclohexa-1,3-dien-1-amine.
What is the SMILES notation for 4-(1,9-diazaspiro[5.5]undecan-9-yl)-2-methoxycyclohexa-1,3-dien-1-amine?
The canonical SMILES for 4-(1,9-diazaspiro[5.5]undecan-9-yl)-2-methoxycyclohexa-1,3-dien-1-amine is COC1=C(N)CCC(N2CCC3(CCCCN3)CC2)=C1.
What is the InChIKey of 4-(1,9-diazaspiro[5.5]undecan-9-yl)-2-methoxycyclohexa-1,3-dien-1-amine?
The InChIKey is ZGCFEDLSUZJPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-20-15-12-13(4-5-14(15)17)19-10-7-16(8-11-19)6-2-3-9-18-16/h12,18H,2-11,17H2,1H3.
What are the key properties of 4-(1,9-diazaspiro[5.5]undecan-9-yl)-2-methoxycyclohexa-1,3-dien-1-amine?
4-(1,9-diazaspiro[5.5]undecan-9-yl)-2-methoxycyclohexa-1,3-dien-1-amine has a molecular weight of 277.41 g/mol, XLogP of 2.09, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,9-diazaspiro[5.5]undecan-9-yl)-2-methoxycyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 70895108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).