N'-methyl-N-(3-nitrosobutan-2-yl)-N'-[2-(3-nitrosobutan-2-ylamino)ethyl]ethane-1,2-diamine

C13H29N5O2 — CID 54236500

IUPACN'-methyl-N-(3-nitrosobutan-2-yl)-N'-[2-(3-nitrosobutan-2-ylamino)ethyl]ethane-1,2-diamine
SMILESCC(N=O)C(C)NCCN(C)CCNC(C)C(C)N=O
InChIInChI=1S/C13H29N5O2/c1-10(12(3)16-19)14-6-8-18(5)9-7-15-11(2)13(4)17-20/h10-15H,6-9H2,1-5H3
InChIKeyQMYFBEWRFCZCJN-UHFFFAOYSA-N
MW287.41 g/mol
LogP1.18
Rot. Bonds12

About N'-methyl-N-(3-nitrosobutan-2-yl)-N'-[2-(3-nitrosobutan-2-ylamino)ethyl]ethane-1,2-diamine

N'-methyl-N-(3-nitrosobutan-2-yl)-N'-[2-(3-nitrosobutan-2-ylamino)ethyl]ethane-1,2-diamine (PubChem CID 54236500) has the molecular formula C13H29N5O2 and a molecular weight of 287.41 g/mol. Its IUPAC name is N'-methyl-N-(3-nitrosobutan-2-yl)-N'-[2-(3-nitrosobutan-2-ylamino)ethyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-methyl-N-(3-nitrosobutan-2-yl)-N'-[2-(3-nitrosobutan-2-ylamino)ethyl]ethane-1,2-diamine
PubChem CID54236500
Molecular FormulaC13H29N5O2
Molecular Weight287.41 g/mol
Exact Mass287.23
IUPAC NameN'-methyl-N-(3-nitrosobutan-2-yl)-N'-[2-(3-nitrosobutan-2-ylamino)ethyl]ethane-1,2-diamine
SMILESCC(N=O)C(C)NCCN(C)CCNC(C)C(C)N=O
InChIInChI=1S/C13H29N5O2/c1-10(12(3)16-19)14-6-8-18(5)9-7-15-11(2)13(4)17-20/h10-15H,6-9H2,1-5H3
InChIKeyQMYFBEWRFCZCJN-UHFFFAOYSA-N
XLogP1.18
TPSA86.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-(3-nitrosobutan-2-yl)-N'-[2-(3-nitrosobutan-2-ylamino)ethyl]ethane-1,2-diamine?
The IUPAC name of N'-methyl-N-(3-nitrosobutan-2-yl)-N'-[2-(3-nitrosobutan-2-ylamino)ethyl]ethane-1,2-diamine (CID 54236500) is N'-methyl-N-(3-nitrosobutan-2-yl)-N'-[2-(3-nitrosobutan-2-ylamino)ethyl]ethane-1,2-diamine.
What is the SMILES notation for N'-methyl-N-(3-nitrosobutan-2-yl)-N'-[2-(3-nitrosobutan-2-ylamino)ethyl]ethane-1,2-diamine?
The canonical SMILES for N'-methyl-N-(3-nitrosobutan-2-yl)-N'-[2-(3-nitrosobutan-2-ylamino)ethyl]ethane-1,2-diamine is CC(N=O)C(C)NCCN(C)CCNC(C)C(C)N=O.
What is the InChIKey of N'-methyl-N-(3-nitrosobutan-2-yl)-N'-[2-(3-nitrosobutan-2-ylamino)ethyl]ethane-1,2-diamine?
The InChIKey is QMYFBEWRFCZCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N5O2/c1-10(12(3)16-19)14-6-8-18(5)9-7-15-11(2)13(4)17-20/h10-15H,6-9H2,1-5H3.
What are the key properties of N'-methyl-N-(3-nitrosobutan-2-yl)-N'-[2-(3-nitrosobutan-2-ylamino)ethyl]ethane-1,2-diamine?
N'-methyl-N-(3-nitrosobutan-2-yl)-N'-[2-(3-nitrosobutan-2-ylamino)ethyl]ethane-1,2-diamine has a molecular weight of 287.41 g/mol, XLogP of 1.18, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-(3-nitrosobutan-2-yl)-N'-[2-(3-nitrosobutan-2-ylamino)ethyl]ethane-1,2-diamine is sourced from PubChem (CID 54236500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).