N-(3-methylbutyl)-1,2,3,5,6,7-hexahydro-s-indacen-1-amine;hydrochloride

C17H26ClN — CID 3058655

IUPACN-(3-methylbutyl)-1,2,3,5,6,7-hexahydro-s-indacen-1-amine;hydrochloride
SMILESCC(C)CCNC1CCc2cc3c(cc21)CCC3.Cl
InChIInChI=1S/C17H25N.ClH/c1-12(2)8-9-18-17-7-6-15-10-13-4-3-5-14(13)11-16(15)17;/h10-12,17-18H,3-9H2,1-2H3;1H
InChIKeyMFXPEPNTJGXAOF-UHFFFAOYSA-N
MW279.85 g/mol
LogP4.22
Rot. Bonds4

About N-(3-methylbutyl)-1,2,3,5,6,7-hexahydro-s-indacen-1-amine;hydrochloride

N-(3-methylbutyl)-1,2,3,5,6,7-hexahydro-s-indacen-1-amine;hydrochloride (PubChem CID 3058655) has the molecular formula C17H26ClN and a molecular weight of 279.85 g/mol. Its IUPAC name is N-(3-methylbutyl)-1,2,3,5,6,7-hexahydro-s-indacen-1-amine;hydrochloride.

Molecular Properties

Compound NameN-(3-methylbutyl)-1,2,3,5,6,7-hexahydro-s-indacen-1-amine;hydrochloride
PubChem CID3058655
Molecular FormulaC17H26ClN
Molecular Weight279.85 g/mol
Exact Mass279.18
IUPAC NameN-(3-methylbutyl)-1,2,3,5,6,7-hexahydro-s-indacen-1-amine;hydrochloride
SMILESCC(C)CCNC1CCc2cc3c(cc21)CCC3.Cl
InChIInChI=1S/C17H25N.ClH/c1-12(2)8-9-18-17-7-6-15-10-13-4-3-5-14(13)11-16(15)17;/h10-12,17-18H,3-9H2,1-2H3;1H
InChIKeyMFXPEPNTJGXAOF-UHFFFAOYSA-N
XLogP4.22
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.85
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-1,2,3,5,6,7-hexahydro-s-indacen-1-amine;hydrochloride?
The IUPAC name of N-(3-methylbutyl)-1,2,3,5,6,7-hexahydro-s-indacen-1-amine;hydrochloride (CID 3058655) is N-(3-methylbutyl)-1,2,3,5,6,7-hexahydro-s-indacen-1-amine;hydrochloride.
What is the SMILES notation for N-(3-methylbutyl)-1,2,3,5,6,7-hexahydro-s-indacen-1-amine;hydrochloride?
The canonical SMILES for N-(3-methylbutyl)-1,2,3,5,6,7-hexahydro-s-indacen-1-amine;hydrochloride is CC(C)CCNC1CCc2cc3c(cc21)CCC3.Cl.
What is the InChIKey of N-(3-methylbutyl)-1,2,3,5,6,7-hexahydro-s-indacen-1-amine;hydrochloride?
The InChIKey is MFXPEPNTJGXAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N.ClH/c1-12(2)8-9-18-17-7-6-15-10-13-4-3-5-14(13)11-16(15)17;/h10-12,17-18H,3-9H2,1-2H3;1H.
What are the key properties of N-(3-methylbutyl)-1,2,3,5,6,7-hexahydro-s-indacen-1-amine;hydrochloride?
N-(3-methylbutyl)-1,2,3,5,6,7-hexahydro-s-indacen-1-amine;hydrochloride has a molecular weight of 279.85 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-1,2,3,5,6,7-hexahydro-s-indacen-1-amine;hydrochloride is sourced from PubChem (CID 3058655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).