N-[1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride

C23H37ClN2 — CID 13012157

IUPACN-[1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride
SMILESCC(NC1=NCCCCC1)c1cc(C(C)(C)C)cc2c1CCC2(C)C.Cl
InChIInChI=1S/C23H36N2.ClH/c1-16(25-21-10-8-7-9-13-24-21)19-14-17(22(2,3)4)15-20-18(19)11-12-23(20,5)6;/h14-16H,7-13H2,1-6H3,(H,24,25);1H
InChIKeyJRILYSDUJIAJGW-UHFFFAOYSA-N
MW377.02 g/mol
LogP6.25
Rot. Bonds2

About N-[1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride

N-[1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride (PubChem CID 13012157) has the molecular formula C23H37ClN2 and a molecular weight of 377.02 g/mol. Its IUPAC name is N-[1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride.

Molecular Properties

Compound NameN-[1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride
PubChem CID13012157
Molecular FormulaC23H37ClN2
Molecular Weight377.02 g/mol
Exact Mass376.26
IUPAC NameN-[1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride
SMILESCC(NC1=NCCCCC1)c1cc(C(C)(C)C)cc2c1CCC2(C)C.Cl
InChIInChI=1S/C23H36N2.ClH/c1-16(25-21-10-8-7-9-13-24-21)19-14-17(22(2,3)4)15-20-18(19)11-12-23(20,5)6;/h14-16H,7-13H2,1-6H3,(H,24,25);1H
InChIKeyJRILYSDUJIAJGW-UHFFFAOYSA-N
XLogP6.25
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.02
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride?
The IUPAC name of N-[1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride (CID 13012157) is N-[1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride.
What is the SMILES notation for N-[1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride?
The canonical SMILES for N-[1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride is CC(NC1=NCCCCC1)c1cc(C(C)(C)C)cc2c1CCC2(C)C.Cl.
What is the InChIKey of N-[1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride?
The InChIKey is JRILYSDUJIAJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2.ClH/c1-16(25-21-10-8-7-9-13-24-21)19-14-17(22(2,3)4)15-20-18(19)11-12-23(20,5)6;/h14-16H,7-13H2,1-6H3,(H,24,25);1H.
What are the key properties of N-[1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride?
N-[1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride has a molecular weight of 377.02 g/mol, XLogP of 6.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride is sourced from PubChem (CID 13012157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).