N'-benzyl-N-(2-bicyclo[2.2.1]heptanyl)-N'-methylpropane-1,3-diamine

C18H28N2 — CID 61308766

IUPACN'-benzyl-N-(2-bicyclo[2.2.1]heptanyl)-N'-methylpropane-1,3-diamine
SMILESCN(CCCNC1CC2CCC1C2)Cc1ccccc1
InChIInChI=1S/C18H28N2/c1-20(14-15-6-3-2-4-7-15)11-5-10-19-18-13-16-8-9-17(18)12-16/h2-4,6-7,16-19H,5,8-14H2,1H3
InChIKeyBFGVPQNUDHQIKY-UHFFFAOYSA-N
MW272.44 g/mol
LogP3.29
Rot. Bonds7

About N'-benzyl-N-(2-bicyclo[2.2.1]heptanyl)-N'-methylpropane-1,3-diamine

N'-benzyl-N-(2-bicyclo[2.2.1]heptanyl)-N'-methylpropane-1,3-diamine (PubChem CID 61308766) has the molecular formula C18H28N2 and a molecular weight of 272.44 g/mol. Its IUPAC name is N'-benzyl-N-(2-bicyclo[2.2.1]heptanyl)-N'-methylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-benzyl-N-(2-bicyclo[2.2.1]heptanyl)-N'-methylpropane-1,3-diamine
PubChem CID61308766
Molecular FormulaC18H28N2
Molecular Weight272.44 g/mol
Exact Mass272.23
IUPAC NameN'-benzyl-N-(2-bicyclo[2.2.1]heptanyl)-N'-methylpropane-1,3-diamine
SMILESCN(CCCNC1CC2CCC1C2)Cc1ccccc1
InChIInChI=1S/C18H28N2/c1-20(14-15-6-3-2-4-7-15)11-5-10-19-18-13-16-8-9-17(18)12-16/h2-4,6-7,16-19H,5,8-14H2,1H3
InChIKeyBFGVPQNUDHQIKY-UHFFFAOYSA-N
XLogP3.29
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.44
LogP ≤ 53.29
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

N'-benzyl-N'-methyl-N-(2-methylcyclohexyl)propane-1,3-diamine
CID 43081939
(1S,4R)-N-(2-phenylethyl)bicyclo[2.2.1]heptan-2-amine
CID 59101629
(2R)-N-(2-phenylethyl)bicyclo[2.2.1]heptan-2-amine
CID 102451232
N'-benzyl-N'-methyl-N-(4-methylcyclohexyl)propane-1,3-diamine
CID 29287205
N'-benzyl-N'-methyl-N-piperidin-4-ylpropane-1,3-diamine
CID 54903001
4-[3-[benzyl(methyl)amino]propylamino]-1,1-dioxothiolan-3-ol
CID 60885293
N'-benzyl-N-(3,3-dimethylcyclopentyl)-N'-methylpropane-1,3-diamine
CID 80693376
1-benzyl-3-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-propan-2-ylthiourea
CID 18557022
N'-benzyl-N-(cyclobutylmethyl)-N'-methylpropane-1,3-diamine
CID 65459626
N-(3-methylsulfinylpropyl)bicyclo[2.2.1]heptan-2-amine
CID 115886368
N-[2-(3-fluorophenyl)ethyl]bicyclo[2.2.1]heptan-2-amine
CID 61309344
2-[benzyl(methylsulfonyl)amino]-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetamide
CID 125057680

Frequently Asked Questions

What is the IUPAC name of N'-benzyl-N-(2-bicyclo[2.2.1]heptanyl)-N'-methylpropane-1,3-diamine?
The IUPAC name of N'-benzyl-N-(2-bicyclo[2.2.1]heptanyl)-N'-methylpropane-1,3-diamine (CID 61308766) is N'-benzyl-N-(2-bicyclo[2.2.1]heptanyl)-N'-methylpropane-1,3-diamine.
What is the SMILES notation for N'-benzyl-N-(2-bicyclo[2.2.1]heptanyl)-N'-methylpropane-1,3-diamine?
The canonical SMILES for N'-benzyl-N-(2-bicyclo[2.2.1]heptanyl)-N'-methylpropane-1,3-diamine is CN(CCCNC1CC2CCC1C2)Cc1ccccc1.
What is the InChIKey of N'-benzyl-N-(2-bicyclo[2.2.1]heptanyl)-N'-methylpropane-1,3-diamine?
The InChIKey is BFGVPQNUDHQIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2/c1-20(14-15-6-3-2-4-7-15)11-5-10-19-18-13-16-8-9-17(18)12-16/h2-4,6-7,16-19H,5,8-14H2,1H3.
What are the key properties of N'-benzyl-N-(2-bicyclo[2.2.1]heptanyl)-N'-methylpropane-1,3-diamine?
N'-benzyl-N-(2-bicyclo[2.2.1]heptanyl)-N'-methylpropane-1,3-diamine has a molecular weight of 272.44 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-N-(2-bicyclo[2.2.1]heptanyl)-N'-methylpropane-1,3-diamine is sourced from PubChem (CID 61308766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).