2-[[[3-[[(2,3-diaminooxiran-2-yl)methylamino]methyl]cyclohexyl]methylamino]methyl]oxirane-2,3-diamine

C14H30N6O2 — CID 141303218

IUPAC2-[[[3-[[(2,3-diaminooxiran-2-yl)methylamino]methyl]cyclohexyl]methylamino]methyl]oxirane-2,3-diamine
SMILESNC1OC1(N)CNCC1CCCC(CNCC2(N)OC2N)C1
InChIInChI=1S/C14H30N6O2/c15-11-13(17,21-11)7-19-5-9-2-1-3-10(4-9)6-20-8-14(18)12(16)22-14/h9-12,19-20H,1-8,15-18H2
InChIKeySFKRQXYIROPGKE-UHFFFAOYSA-N
MW314.43 g/mol
LogP-2.09
Rot. Bonds8

About 2-[[[3-[[(2,3-diaminooxiran-2-yl)methylamino]methyl]cyclohexyl]methylamino]methyl]oxirane-2,3-diamine

2-[[[3-[[(2,3-diaminooxiran-2-yl)methylamino]methyl]cyclohexyl]methylamino]methyl]oxirane-2,3-diamine (PubChem CID 141303218) has the molecular formula C14H30N6O2 and a molecular weight of 314.43 g/mol. Its IUPAC name is 2-[[[3-[[(2,3-diaminooxiran-2-yl)methylamino]methyl]cyclohexyl]methylamino]methyl]oxirane-2,3-diamine.

Molecular Properties

Compound Name2-[[[3-[[(2,3-diaminooxiran-2-yl)methylamino]methyl]cyclohexyl]methylamino]methyl]oxirane-2,3-diamine
PubChem CID141303218
Molecular FormulaC14H30N6O2
Molecular Weight314.43 g/mol
Exact Mass314.24
IUPAC Name2-[[[3-[[(2,3-diaminooxiran-2-yl)methylamino]methyl]cyclohexyl]methylamino]methyl]oxirane-2,3-diamine
SMILESNC1OC1(N)CNCC1CCCC(CNCC2(N)OC2N)C1
InChIInChI=1S/C14H30N6O2/c15-11-13(17,21-11)7-19-5-9-2-1-3-10(4-9)6-20-8-14(18)12(16)22-14/h9-12,19-20H,1-8,15-18H2
InChIKeySFKRQXYIROPGKE-UHFFFAOYSA-N
XLogP-2.09
TPSA153.20 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.43
LogP ≤ 5-2.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-[[[3-[[(2,3-diaminooxiran-2-yl)methylamino]methyl]cyclohexyl]methylamino]methyl]oxirane-2,3-diamine with MolForge

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Related Compounds

3-[[(1-methylcyclopentyl)methylamino]methyl]cyclohexan-1-amine
CID 63831792
4-[(cyclobutylmethylamino)methyl]cyclohexan-1-amine
CID 115213461
1-cyclobutyl-N-(cyclobutylmethyl)methanamine
CID 54206114
1-(3-methylcyclohexyl)-N-[(1-methylcyclopropyl)methyl]methanamine
CID 103883987
N-[[3-[(prop-2-enylamino)methyl]cyclohexyl]methyl]prop-2-en-1-amine
CID 118013747
3-[(oxolan-2-ylmethylamino)methyl]cyclohexan-1-amine
CID 63046122
1-cyclobutyl-N-(cyclobutylmethyl)methanamine;hydrochloride
CID 134690905
[3-[(cyclobutylmethylamino)methyl]oxetan-3-yl]methanol
CID 115249008
N-[[3-[(ethenylamino)methyl]cyclohexyl]methyl]ethenamine
CID 139712766
N-[[3-(aminomethyl)cyclohexyl]methyl]formamide
CID 87717758
4-[(cyclopentylmethylamino)methyl]cyclohexan-1-amine
CID 115213454
[3-[[[4-[[[3-(aminomethyl)cyclohexyl]methylamino]methyl]phenyl]methylamino]methyl]cyclohexyl]methanamine
CID 145151914

Frequently Asked Questions

What is the IUPAC name of 2-[[[3-[[(2,3-diaminooxiran-2-yl)methylamino]methyl]cyclohexyl]methylamino]methyl]oxirane-2,3-diamine?
The IUPAC name of 2-[[[3-[[(2,3-diaminooxiran-2-yl)methylamino]methyl]cyclohexyl]methylamino]methyl]oxirane-2,3-diamine (CID 141303218) is 2-[[[3-[[(2,3-diaminooxiran-2-yl)methylamino]methyl]cyclohexyl]methylamino]methyl]oxirane-2,3-diamine.
What is the SMILES notation for 2-[[[3-[[(2,3-diaminooxiran-2-yl)methylamino]methyl]cyclohexyl]methylamino]methyl]oxirane-2,3-diamine?
The canonical SMILES for 2-[[[3-[[(2,3-diaminooxiran-2-yl)methylamino]methyl]cyclohexyl]methylamino]methyl]oxirane-2,3-diamine is NC1OC1(N)CNCC1CCCC(CNCC2(N)OC2N)C1.
What is the InChIKey of 2-[[[3-[[(2,3-diaminooxiran-2-yl)methylamino]methyl]cyclohexyl]methylamino]methyl]oxirane-2,3-diamine?
The InChIKey is SFKRQXYIROPGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N6O2/c15-11-13(17,21-11)7-19-5-9-2-1-3-10(4-9)6-20-8-14(18)12(16)22-14/h9-12,19-20H,1-8,15-18H2.
What are the key properties of 2-[[[3-[[(2,3-diaminooxiran-2-yl)methylamino]methyl]cyclohexyl]methylamino]methyl]oxirane-2,3-diamine?
2-[[[3-[[(2,3-diaminooxiran-2-yl)methylamino]methyl]cyclohexyl]methylamino]methyl]oxirane-2,3-diamine has a molecular weight of 314.43 g/mol, XLogP of -2.09, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[3-[[(2,3-diaminooxiran-2-yl)methylamino]methyl]cyclohexyl]methylamino]methyl]oxirane-2,3-diamine is sourced from PubChem (CID 141303218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).