N-[1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethyl]-N',N'-dimethylpropane-1,3-diamine

C22H38N2 — CID 3396601

IUPACN-[1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethyl]-N',N'-dimethylpropane-1,3-diamine
SMILESCC(NCCCN(C)C)c1cc(C(C)(C)C)cc2c1CCC2(C)C
InChIInChI=1S/C22H38N2/c1-16(23-12-9-13-24(7)8)19-14-17(21(2,3)4)15-20-18(19)10-11-22(20,5)6/h14-16,23H,9-13H2,1-8H3
InChIKeyPZEUCIVVVWVHAI-UHFFFAOYSA-N
MW330.56 g/mol
LogP4.81
Rot. Bonds6

About N-[1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethyl]-N',N'-dimethylpropane-1,3-diamine

N-[1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethyl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 3396601) has the molecular formula C22H38N2 and a molecular weight of 330.56 g/mol. Its IUPAC name is N-[1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethyl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethyl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID3396601
Molecular FormulaC22H38N2
Molecular Weight330.56 g/mol
Exact Mass330.30
IUPAC NameN-[1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethyl]-N',N'-dimethylpropane-1,3-diamine
SMILESCC(NCCCN(C)C)c1cc(C(C)(C)C)cc2c1CCC2(C)C
InChIInChI=1S/C22H38N2/c1-16(23-12-9-13-24(7)8)19-14-17(21(2,3)4)15-20-18(19)10-11-22(20,5)6/h14-16,23H,9-13H2,1-8H3
InChIKeyPZEUCIVVVWVHAI-UHFFFAOYSA-N
XLogP4.81
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.56
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)-N-(2-piperazin-1-ylethyl)ethanamine
CID 3129766
2-(9H-fluoren-2-yl)-1,4,7,10-tetrazacyclododecane
CID 44453865
N'-(2-aminoethyl)-N'-[2-(9H-fluoren-2-ylmethylamino)ethyl]ethane-1,2-diamine;trihydrochloride
CID 155522156
(1S,2S,5S,8S)-N-benzyl-4,4,8-trimethyltricyclo[6.3.1.01,5]dodecan-2-amine
CID 162669076
1-[[2,5-Dimethyl-4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
CID 460345
2-[1-(6-tert.-butyl-1,1-dimethyl-4-indanyl)-ethylimino]hexahydro-1H-azepine hydrochloride
CID 13012157
US10301253, Example 72
CID 122463393
1,2,3,5,6,7-Hexahydro-N-methyl-s-indacen-1-amine hydrochloride
CID 3058651
1,2,3,5,6,7-Hexahydro-N-(3-methylbutyl)-s-indacen-1-amine hydrochloride
CID 3058655
1,2,3,5,6,7-Hexahydro-N-ethyl-s-indacen-1-amine hydrochloride
CID 3058677
1,2,3,5,6,7-Hexahydro-N,alpha-dimethyl-s-indacene-4-ethanamine hydrochloride
CID 3068087
2-(2,5-Dimethylphenyl)pyrrolidine
CID 4715076

Frequently Asked Questions

What is the IUPAC name of N-[1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethyl]-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-[1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethyl]-N',N'-dimethylpropane-1,3-diamine (CID 3396601) is N-[1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethyl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-[1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethyl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-[1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethyl]-N',N'-dimethylpropane-1,3-diamine is CC(NCCCN(C)C)c1cc(C(C)(C)C)cc2c1CCC2(C)C.
What is the InChIKey of N-[1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethyl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is PZEUCIVVVWVHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N2/c1-16(23-12-9-13-24(7)8)19-14-17(21(2,3)4)15-20-18(19)10-11-22(20,5)6/h14-16,23H,9-13H2,1-8H3.
What are the key properties of N-[1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethyl]-N',N'-dimethylpropane-1,3-diamine?
N-[1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethyl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 330.56 g/mol, XLogP of 4.81, 6 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]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 3396601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).