1-N-(1,2,3,4,4a,8a-hexahydronaphthalen-1-ylmethyl)-1-N'-propan-2-ylethene-1,1-diamine

C16H26N2 — CID 122547215

IUPAC1-N-(1,2,3,4,4a,8a-hexahydronaphthalen-1-ylmethyl)-1-N'-propan-2-ylethene-1,1-diamine
SMILESC=C(NCC1CCCC2C=CC=CC21)NC(C)C
InChIInChI=1S/C16H26N2/c1-12(2)18-13(3)17-11-15-9-6-8-14-7-4-5-10-16(14)15/h4-5,7,10,12,14-18H,3,6,8-9,11H2,1-2H3
InChIKeyKATQBOLACYUGQR-UHFFFAOYSA-N
MW246.40 g/mol
LogP3.20
Rot. Bonds5

About 1-N-(1,2,3,4,4a,8a-hexahydronaphthalen-1-ylmethyl)-1-N'-propan-2-ylethene-1,1-diamine

1-N-(1,2,3,4,4a,8a-hexahydronaphthalen-1-ylmethyl)-1-N'-propan-2-ylethene-1,1-diamine (PubChem CID 122547215) has the molecular formula C16H26N2 and a molecular weight of 246.40 g/mol. Its IUPAC name is 1-N-(1,2,3,4,4a,8a-hexahydronaphthalen-1-ylmethyl)-1-N'-propan-2-ylethene-1,1-diamine.

Molecular Properties

Compound Name1-N-(1,2,3,4,4a,8a-hexahydronaphthalen-1-ylmethyl)-1-N'-propan-2-ylethene-1,1-diamine
PubChem CID122547215
Molecular FormulaC16H26N2
Molecular Weight246.40 g/mol
Exact Mass246.21
IUPAC Name1-N-(1,2,3,4,4a,8a-hexahydronaphthalen-1-ylmethyl)-1-N'-propan-2-ylethene-1,1-diamine
SMILESC=C(NCC1CCCC2C=CC=CC21)NC(C)C
InChIInChI=1S/C16H26N2/c1-12(2)18-13(3)17-11-15-9-6-8-14-7-4-5-10-16(14)15/h4-5,7,10,12,14-18H,3,6,8-9,11H2,1-2H3
InChIKeyKATQBOLACYUGQR-UHFFFAOYSA-N
XLogP3.20
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-N-(1,2,3,4,4a,8a-hexahydronaphthalen-1-ylmethyl)-1-N'-propan-2-ylethene-1,1-diamine?
The IUPAC name of 1-N-(1,2,3,4,4a,8a-hexahydronaphthalen-1-ylmethyl)-1-N'-propan-2-ylethene-1,1-diamine (CID 122547215) is 1-N-(1,2,3,4,4a,8a-hexahydronaphthalen-1-ylmethyl)-1-N'-propan-2-ylethene-1,1-diamine.
What is the SMILES notation for 1-N-(1,2,3,4,4a,8a-hexahydronaphthalen-1-ylmethyl)-1-N'-propan-2-ylethene-1,1-diamine?
The canonical SMILES for 1-N-(1,2,3,4,4a,8a-hexahydronaphthalen-1-ylmethyl)-1-N'-propan-2-ylethene-1,1-diamine is C=C(NCC1CCCC2C=CC=CC21)NC(C)C.
What is the InChIKey of 1-N-(1,2,3,4,4a,8a-hexahydronaphthalen-1-ylmethyl)-1-N'-propan-2-ylethene-1,1-diamine?
The InChIKey is KATQBOLACYUGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2/c1-12(2)18-13(3)17-11-15-9-6-8-14-7-4-5-10-16(14)15/h4-5,7,10,12,14-18H,3,6,8-9,11H2,1-2H3.
What are the key properties of 1-N-(1,2,3,4,4a,8a-hexahydronaphthalen-1-ylmethyl)-1-N'-propan-2-ylethene-1,1-diamine?
1-N-(1,2,3,4,4a,8a-hexahydronaphthalen-1-ylmethyl)-1-N'-propan-2-ylethene-1,1-diamine has a molecular weight of 246.40 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(1,2,3,4,4a,8a-hexahydronaphthalen-1-ylmethyl)-1-N'-propan-2-ylethene-1,1-diamine is sourced from PubChem (CID 122547215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).