N'-(1,2,3,4,4a,8a-hexahydronaphthalen-1-ylmethyl)-N-methylmethanediamine

C13H22N2 — CID 144628918

IUPACN'-(1,2,3,4,4a,8a-hexahydronaphthalen-1-ylmethyl)-N-methylmethanediamine
SMILESCNCNCC1CCCC2C=CC=CC21
InChIInChI=1S/C13H22N2/c1-14-10-15-9-12-7-4-6-11-5-2-3-8-13(11)12/h2-3,5,8,11-15H,4,6-7,9-10H2,1H3
InChIKeyHHTSTOCMVCBRHZ-UHFFFAOYSA-N
MW206.33 g/mol
LogP1.91
Rot. Bonds4

About N'-(1,2,3,4,4a,8a-hexahydronaphthalen-1-ylmethyl)-N-methylmethanediamine

N'-(1,2,3,4,4a,8a-hexahydronaphthalen-1-ylmethyl)-N-methylmethanediamine (PubChem CID 144628918) has the molecular formula C13H22N2 and a molecular weight of 206.33 g/mol. Its IUPAC name is N'-(1,2,3,4,4a,8a-hexahydronaphthalen-1-ylmethyl)-N-methylmethanediamine.

Molecular Properties

Compound NameN'-(1,2,3,4,4a,8a-hexahydronaphthalen-1-ylmethyl)-N-methylmethanediamine
PubChem CID144628918
Molecular FormulaC13H22N2
Molecular Weight206.33 g/mol
Exact Mass206.18
IUPAC NameN'-(1,2,3,4,4a,8a-hexahydronaphthalen-1-ylmethyl)-N-methylmethanediamine
SMILESCNCNCC1CCCC2C=CC=CC21
InChIInChI=1S/C13H22N2/c1-14-10-15-9-12-7-4-6-11-5-2-3-8-13(11)12/h2-3,5,8,11-15H,4,6-7,9-10H2,1H3
InChIKeyHHTSTOCMVCBRHZ-UHFFFAOYSA-N
XLogP1.91
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(1,2,3,4,4a,8a-hexahydronaphthalen-1-ylmethyl)-N-methylmethanediamine?
The IUPAC name of N'-(1,2,3,4,4a,8a-hexahydronaphthalen-1-ylmethyl)-N-methylmethanediamine (CID 144628918) is N'-(1,2,3,4,4a,8a-hexahydronaphthalen-1-ylmethyl)-N-methylmethanediamine.
What is the SMILES notation for N'-(1,2,3,4,4a,8a-hexahydronaphthalen-1-ylmethyl)-N-methylmethanediamine?
The canonical SMILES for N'-(1,2,3,4,4a,8a-hexahydronaphthalen-1-ylmethyl)-N-methylmethanediamine is CNCNCC1CCCC2C=CC=CC21.
What is the InChIKey of N'-(1,2,3,4,4a,8a-hexahydronaphthalen-1-ylmethyl)-N-methylmethanediamine?
The InChIKey is HHTSTOCMVCBRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2/c1-14-10-15-9-12-7-4-6-11-5-2-3-8-13(11)12/h2-3,5,8,11-15H,4,6-7,9-10H2,1H3.
What are the key properties of N'-(1,2,3,4,4a,8a-hexahydronaphthalen-1-ylmethyl)-N-methylmethanediamine?
N'-(1,2,3,4,4a,8a-hexahydronaphthalen-1-ylmethyl)-N-methylmethanediamine has a molecular weight of 206.33 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,2,3,4,4a,8a-hexahydronaphthalen-1-ylmethyl)-N-methylmethanediamine is sourced from PubChem (CID 144628918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).