N'-(2-bicyclo[2.2.1]heptanyl)-N-[3-(3,4-dimethylphenyl)propyl]ethane-1,2-diamine

C20H32N2 — CID 58270673

IUPACN'-(2-bicyclo[2.2.1]heptanyl)-N-[3-(3,4-dimethylphenyl)propyl]ethane-1,2-diamine
SMILESCc1ccc(CCCNCCNC2CC3CCC2C3)cc1C
InChIInChI=1S/C20H32N2/c1-15-5-6-17(12-16(15)2)4-3-9-21-10-11-22-20-14-18-7-8-19(20)13-18/h5-6,12,18-22H,3-4,7-11,13-14H2,1-2H3
InChIKeyGUMOTCJEFLEDKR-UHFFFAOYSA-N
MW300.49 g/mol
LogP3.60
Rot. Bonds8

About N'-(2-bicyclo[2.2.1]heptanyl)-N-[3-(3,4-dimethylphenyl)propyl]ethane-1,2-diamine

N'-(2-bicyclo[2.2.1]heptanyl)-N-[3-(3,4-dimethylphenyl)propyl]ethane-1,2-diamine (PubChem CID 58270673) has the molecular formula C20H32N2 and a molecular weight of 300.49 g/mol. Its IUPAC name is N'-(2-bicyclo[2.2.1]heptanyl)-N-[3-(3,4-dimethylphenyl)propyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(2-bicyclo[2.2.1]heptanyl)-N-[3-(3,4-dimethylphenyl)propyl]ethane-1,2-diamine
PubChem CID58270673
Molecular FormulaC20H32N2
Molecular Weight300.49 g/mol
Exact Mass300.26
IUPAC NameN'-(2-bicyclo[2.2.1]heptanyl)-N-[3-(3,4-dimethylphenyl)propyl]ethane-1,2-diamine
SMILESCc1ccc(CCCNCCNC2CC3CCC2C3)cc1C
InChIInChI=1S/C20H32N2/c1-15-5-6-17(12-16(15)2)4-3-9-21-10-11-22-20-14-18-7-8-19(20)13-18/h5-6,12,18-22H,3-4,7-11,13-14H2,1-2H3
InChIKeyGUMOTCJEFLEDKR-UHFFFAOYSA-N
XLogP3.60
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.49
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3,4-dimethylphenyl)propanamide
CID 125057199
N-[(3-bromo-4-methylphenyl)methyl]bicyclo[2.2.1]heptan-2-amine
CID 105401525
N-(3,4-dimethylphenyl)bicyclo[2.2.1]heptan-2-amine
CID 61309908
(1R,2S,4S)-N-[2-(4-methoxyphenyl)ethyl]bicyclo[2.2.1]heptan-2-amine
CID 784416
(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'-(2-bicyclo[2.2.1]heptanyl)-N-(3,3-diphenylpropyl)ethane-1,2-diamine
CID 504262
N'-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-(3,3-diphenylpropyl)ethane-1,2-diamine
CID 3006127
N-[2-(3-fluorophenyl)ethyl]bicyclo[2.2.1]heptan-2-amine
CID 61309344
N-[(5-fluoro-2-methylphenyl)methyl]bicyclo[2.2.1]heptan-2-amine
CID 115968191
N-(2-bicyclo[2.2.1]heptanyl)-3-(4-methoxy-3-methylphenyl)propanamide
CID 133160744
N-[6-(3,4-dimethylphenyl)hexyl]cyclopropanamine
CID 65308417

Frequently Asked Questions

What is the IUPAC name of N'-(2-bicyclo[2.2.1]heptanyl)-N-[3-(3,4-dimethylphenyl)propyl]ethane-1,2-diamine?
The IUPAC name of N'-(2-bicyclo[2.2.1]heptanyl)-N-[3-(3,4-dimethylphenyl)propyl]ethane-1,2-diamine (CID 58270673) is N'-(2-bicyclo[2.2.1]heptanyl)-N-[3-(3,4-dimethylphenyl)propyl]ethane-1,2-diamine.
What is the SMILES notation for N'-(2-bicyclo[2.2.1]heptanyl)-N-[3-(3,4-dimethylphenyl)propyl]ethane-1,2-diamine?
The canonical SMILES for N'-(2-bicyclo[2.2.1]heptanyl)-N-[3-(3,4-dimethylphenyl)propyl]ethane-1,2-diamine is Cc1ccc(CCCNCCNC2CC3CCC2C3)cc1C.
What is the InChIKey of N'-(2-bicyclo[2.2.1]heptanyl)-N-[3-(3,4-dimethylphenyl)propyl]ethane-1,2-diamine?
The InChIKey is GUMOTCJEFLEDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2/c1-15-5-6-17(12-16(15)2)4-3-9-21-10-11-22-20-14-18-7-8-19(20)13-18/h5-6,12,18-22H,3-4,7-11,13-14H2,1-2H3.
What are the key properties of N'-(2-bicyclo[2.2.1]heptanyl)-N-[3-(3,4-dimethylphenyl)propyl]ethane-1,2-diamine?
N'-(2-bicyclo[2.2.1]heptanyl)-N-[3-(3,4-dimethylphenyl)propyl]ethane-1,2-diamine has a molecular weight of 300.49 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-bicyclo[2.2.1]heptanyl)-N-[3-(3,4-dimethylphenyl)propyl]ethane-1,2-diamine is sourced from PubChem (CID 58270673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).