N-benzyl-1,2,3,5,6,7-hexahydro-s-indacen-1-amine;hydrochloride

C19H22ClN — CID 3058657

IUPACN-benzyl-1,2,3,5,6,7-hexahydro-s-indacen-1-amine;hydrochloride
SMILESCl.c1ccc(CNC2CCc3cc4c(cc32)CCC4)cc1
InChIInChI=1S/C19H21N.ClH/c1-2-5-14(6-3-1)13-20-19-10-9-17-11-15-7-4-8-16(15)12-18(17)19;/h1-3,5-6,11-12,19-20H,4,7-10,13H2;1H
InChIKeyVGIFBFYYWRCPQJ-UHFFFAOYSA-N
MW299.84 g/mol
LogP4.37
Rot. Bonds3

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

N-benzyl-1,2,3,5,6,7-hexahydro-s-indacen-1-amine;hydrochloride (PubChem CID 3058657) has the molecular formula C19H22ClN and a molecular weight of 299.84 g/mol. Its IUPAC name is N-benzyl-1,2,3,5,6,7-hexahydro-s-indacen-1-amine;hydrochloride.

Molecular Properties

Compound NameN-benzyl-1,2,3,5,6,7-hexahydro-s-indacen-1-amine;hydrochloride
PubChem CID3058657
Molecular FormulaC19H22ClN
Molecular Weight299.84 g/mol
Exact Mass299.14
IUPAC NameN-benzyl-1,2,3,5,6,7-hexahydro-s-indacen-1-amine;hydrochloride
SMILESCl.c1ccc(CNC2CCc3cc4c(cc32)CCC4)cc1
InChIInChI=1S/C19H21N.ClH/c1-2-5-14(6-3-1)13-20-19-10-9-17-11-15-7-4-8-16(15)12-18(17)19;/h1-3,5-6,11-12,19-20H,4,7-10,13H2;1H
InChIKeyVGIFBFYYWRCPQJ-UHFFFAOYSA-N
XLogP4.37
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.84
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1,2,3,5,6,7-hexahydro-s-indacen-1-amine;hydrochloride?
The IUPAC name of N-benzyl-1,2,3,5,6,7-hexahydro-s-indacen-1-amine;hydrochloride (CID 3058657) is N-benzyl-1,2,3,5,6,7-hexahydro-s-indacen-1-amine;hydrochloride.
What is the SMILES notation for N-benzyl-1,2,3,5,6,7-hexahydro-s-indacen-1-amine;hydrochloride?
The canonical SMILES for N-benzyl-1,2,3,5,6,7-hexahydro-s-indacen-1-amine;hydrochloride is Cl.c1ccc(CNC2CCc3cc4c(cc32)CCC4)cc1.
What is the InChIKey of N-benzyl-1,2,3,5,6,7-hexahydro-s-indacen-1-amine;hydrochloride?
The InChIKey is VGIFBFYYWRCPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N.ClH/c1-2-5-14(6-3-1)13-20-19-10-9-17-11-15-7-4-8-16(15)12-18(17)19;/h1-3,5-6,11-12,19-20H,4,7-10,13H2;1H.
What are the key properties of N-benzyl-1,2,3,5,6,7-hexahydro-s-indacen-1-amine;hydrochloride?
N-benzyl-1,2,3,5,6,7-hexahydro-s-indacen-1-amine;hydrochloride has a molecular weight of 299.84 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1,2,3,5,6,7-hexahydro-s-indacen-1-amine;hydrochloride is sourced from PubChem (CID 3058657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).