ethane;1-(4-methylphenyl)propane-1,2-diimine;oxan-2-ylmethanamine

C18H31N3O — CID 164857013

IUPACethane;1-(4-methylphenyl)propane-1,2-diimine;oxan-2-ylmethanamine
SMILESCC.NCC1CCCCO1.[H]/N=C(C(\C)=N\[H])/c1ccc(C)cc1
InChIInChI=1S/C10H12N2.C6H13NO.C2H6/c1-7-3-5-9(6-4-7)10(12)8(2)11;7-5-6-3-1-2-4-8-6;1-2/h3-6,11-12H,1-2H3;6H,1-5,7H2;1-2H3/b11-8+,12-10+;;
InChIKeyPSGFGRCVKMYMBN-PNWGBGJUSA-N
MW305.47 g/mol
LogP3.94
Rot. Bonds3

About ethane;1-(4-methylphenyl)propane-1,2-diimine;oxan-2-ylmethanamine

ethane;1-(4-methylphenyl)propane-1,2-diimine;oxan-2-ylmethanamine (PubChem CID 164857013) has the molecular formula C18H31N3O and a molecular weight of 305.47 g/mol. Its IUPAC name is ethane;1-(4-methylphenyl)propane-1,2-diimine;oxan-2-ylmethanamine.

Molecular Properties

Compound Nameethane;1-(4-methylphenyl)propane-1,2-diimine;oxan-2-ylmethanamine
PubChem CID164857013
Molecular FormulaC18H31N3O
Molecular Weight305.47 g/mol
Exact Mass305.25
IUPAC Nameethane;1-(4-methylphenyl)propane-1,2-diimine;oxan-2-ylmethanamine
SMILESCC.NCC1CCCCO1.[H]/N=C(C(\C)=N\[H])/c1ccc(C)cc1
InChIInChI=1S/C10H12N2.C6H13NO.C2H6/c1-7-3-5-9(6-4-7)10(12)8(2)11;7-5-6-3-1-2-4-8-6;1-2/h3-6,11-12H,1-2H3;6H,1-5,7H2;1-2H3/b11-8+,12-10+;;
InChIKeyPSGFGRCVKMYMBN-PNWGBGJUSA-N
XLogP3.94
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.47
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N'-methyl-1-(4-methylphenyl)-N'-(oxan-2-ylmethyl)ethane-1,2-diamine
CID 61431684
[(2R)-oxolan-2-yl]methanamine
CID 2734124
ethane;nitrobenzene;oxan-2-ylmethanamine
CID 164858144
1-(4-methylphenyl)-N'-(oxan-2-ylmethyl)ethane-1,2-diamine
CID 106313066
4-methyl-2-[methyl(oxolan-2-ylmethyl)amino]benzenecarboximidamide
CID 55057250
3-(4-methylphenyl)-N-(oxan-2-ylmethyl)cyclobutan-1-amine
CID 55014186
(4-methylphenyl)-[4-(oxolan-2-ylmethyl)cyclohexyl]methanone
CID 144801748
1-(4-methylphenyl)-4-(oxan-2-yl)butan-2-amine
CID 63951755
N'-methyl-1-(4-methylphenyl)-N'-(oxolan-2-ylmethyl)ethane-1,2-diamine
CID 61431491
4-[methyl(oxolan-2-ylmethyl)amino]benzenecarboximidamide
CID 55152264
5-[methyl(oxan-2-ylmethyl)amino]pyridine-2-carboximidamide
CID 113321204
oxolan-2-ylmethyl ethanimidate
CID 123698253

Frequently Asked Questions

What is the IUPAC name of ethane;1-(4-methylphenyl)propane-1,2-diimine;oxan-2-ylmethanamine?
The IUPAC name of ethane;1-(4-methylphenyl)propane-1,2-diimine;oxan-2-ylmethanamine (CID 164857013) is ethane;1-(4-methylphenyl)propane-1,2-diimine;oxan-2-ylmethanamine.
What is the SMILES notation for ethane;1-(4-methylphenyl)propane-1,2-diimine;oxan-2-ylmethanamine?
The canonical SMILES for ethane;1-(4-methylphenyl)propane-1,2-diimine;oxan-2-ylmethanamine is CC.NCC1CCCCO1.[H]/N=C(C(\C)=N\[H])/c1ccc(C)cc1.
What is the InChIKey of ethane;1-(4-methylphenyl)propane-1,2-diimine;oxan-2-ylmethanamine?
The InChIKey is PSGFGRCVKMYMBN-PNWGBGJUSA-N. The full InChI is InChI=1S/C10H12N2.C6H13NO.C2H6/c1-7-3-5-9(6-4-7)10(12)8(2)11;7-5-6-3-1-2-4-8-6;1-2/h3-6,11-12H,1-2H3;6H,1-5,7H2;1-2H3/b11-8+,12-10+;;.
What are the key properties of ethane;1-(4-methylphenyl)propane-1,2-diimine;oxan-2-ylmethanamine?
ethane;1-(4-methylphenyl)propane-1,2-diimine;oxan-2-ylmethanamine has a molecular weight of 305.47 g/mol, XLogP of 3.94, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(4-methylphenyl)propane-1,2-diimine;oxan-2-ylmethanamine is sourced from PubChem (CID 164857013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).