N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-(4-methyl-1,4-diazepan-1-yl)ethanamine

C16H29N3 — CID 86778763

IUPACN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-(4-methyl-1,4-diazepan-1-yl)ethanamine
SMILESCN1CCCN(CCNCC2CC3C=CC2C3)CC1
InChIInChI=1S/C16H29N3/c1-18-6-2-7-19(10-9-18)8-5-17-13-16-12-14-3-4-15(16)11-14/h3-4,14-17H,2,5-13H2,1H3
InChIKeyNTPNRFISINFLAX-UHFFFAOYSA-N
MW263.43 g/mol
LogP1.43
Rot. Bonds5

About N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-(4-methyl-1,4-diazepan-1-yl)ethanamine

N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-(4-methyl-1,4-diazepan-1-yl)ethanamine (PubChem CID 86778763) has the molecular formula C16H29N3 and a molecular weight of 263.43 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-(4-methyl-1,4-diazepan-1-yl)ethanamine.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-(4-methyl-1,4-diazepan-1-yl)ethanamine
PubChem CID86778763
Molecular FormulaC16H29N3
Molecular Weight263.43 g/mol
Exact Mass263.24
IUPAC NameN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-(4-methyl-1,4-diazepan-1-yl)ethanamine
SMILESCN1CCCN(CCNCC2CC3C=CC2C3)CC1
InChIInChI=1S/C16H29N3/c1-18-6-2-7-19(10-9-18)8-5-17-13-16-12-14-3-4-15(16)11-14/h3-4,14-17H,2,5-13H2,1H3
InChIKeyNTPNRFISINFLAX-UHFFFAOYSA-N
XLogP1.43
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.43
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-(4-methyl-1,4-diazepan-1-yl)ethanamine?
The IUPAC name of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-(4-methyl-1,4-diazepan-1-yl)ethanamine (CID 86778763) is N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-(4-methyl-1,4-diazepan-1-yl)ethanamine.
What is the SMILES notation for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-(4-methyl-1,4-diazepan-1-yl)ethanamine?
The canonical SMILES for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-(4-methyl-1,4-diazepan-1-yl)ethanamine is CN1CCCN(CCNCC2CC3C=CC2C3)CC1.
What is the InChIKey of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-(4-methyl-1,4-diazepan-1-yl)ethanamine?
The InChIKey is NTPNRFISINFLAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3/c1-18-6-2-7-19(10-9-18)8-5-17-13-16-12-14-3-4-15(16)11-14/h3-4,14-17H,2,5-13H2,1H3.
What are the key properties of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-(4-methyl-1,4-diazepan-1-yl)ethanamine?
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-(4-methyl-1,4-diazepan-1-yl)ethanamine has a molecular weight of 263.43 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-(4-methyl-1,4-diazepan-1-yl)ethanamine is sourced from PubChem (CID 86778763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).