ethane;1-N-[1-[ethyl(methyl)amino]ethenyl]-3-[(3R)-oxepan-3-yl]propane-1,2-diamine

C16H35N3O — CID 143487003

IUPACethane;1-N-[1-[ethyl(methyl)amino]ethenyl]-3-[(3R)-oxepan-3-yl]propane-1,2-diamine
SMILESC=C(NCC(N)C[C@H]1CCCCOC1)N(C)CC.CC
InChIInChI=1S/C14H29N3O.C2H6/c1-4-17(3)12(2)16-10-14(15)9-13-7-5-6-8-18-11-13;1-2/h13-14,16H,2,4-11,15H2,1,3H3;1-2H3/t13-,14?;/m1./s1
InChIKeyQOOPSQXTGURQIS-JRLNIEDVSA-N
MW285.48 g/mol
LogP2.56
Rot. Bonds7

About ethane;1-N-[1-[ethyl(methyl)amino]ethenyl]-3-[(3R)-oxepan-3-yl]propane-1,2-diamine

ethane;1-N-[1-[ethyl(methyl)amino]ethenyl]-3-[(3R)-oxepan-3-yl]propane-1,2-diamine (PubChem CID 143487003) has the molecular formula C16H35N3O and a molecular weight of 285.48 g/mol. Its IUPAC name is ethane;1-N-[1-[ethyl(methyl)amino]ethenyl]-3-[(3R)-oxepan-3-yl]propane-1,2-diamine.

Molecular Properties

Compound Nameethane;1-N-[1-[ethyl(methyl)amino]ethenyl]-3-[(3R)-oxepan-3-yl]propane-1,2-diamine
PubChem CID143487003
Molecular FormulaC16H35N3O
Molecular Weight285.48 g/mol
Exact Mass285.28
IUPAC Nameethane;1-N-[1-[ethyl(methyl)amino]ethenyl]-3-[(3R)-oxepan-3-yl]propane-1,2-diamine
SMILESC=C(NCC(N)C[C@H]1CCCCOC1)N(C)CC.CC
InChIInChI=1S/C14H29N3O.C2H6/c1-4-17(3)12(2)16-10-14(15)9-13-7-5-6-8-18-11-13;1-2/h13-14,16H,2,4-11,15H2,1,3H3;1-2H3/t13-,14?;/m1./s1
InChIKeyQOOPSQXTGURQIS-JRLNIEDVSA-N
XLogP2.56
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.48
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;1-N-[1-[ethyl(methyl)amino]ethenyl]-3-[(3R)-oxepan-3-yl]propane-1,2-diamine?
The IUPAC name of ethane;1-N-[1-[ethyl(methyl)amino]ethenyl]-3-[(3R)-oxepan-3-yl]propane-1,2-diamine (CID 143487003) is ethane;1-N-[1-[ethyl(methyl)amino]ethenyl]-3-[(3R)-oxepan-3-yl]propane-1,2-diamine.
What is the SMILES notation for ethane;1-N-[1-[ethyl(methyl)amino]ethenyl]-3-[(3R)-oxepan-3-yl]propane-1,2-diamine?
The canonical SMILES for ethane;1-N-[1-[ethyl(methyl)amino]ethenyl]-3-[(3R)-oxepan-3-yl]propane-1,2-diamine is C=C(NCC(N)C[C@H]1CCCCOC1)N(C)CC.CC.
What is the InChIKey of ethane;1-N-[1-[ethyl(methyl)amino]ethenyl]-3-[(3R)-oxepan-3-yl]propane-1,2-diamine?
The InChIKey is QOOPSQXTGURQIS-JRLNIEDVSA-N. The full InChI is InChI=1S/C14H29N3O.C2H6/c1-4-17(3)12(2)16-10-14(15)9-13-7-5-6-8-18-11-13;1-2/h13-14,16H,2,4-11,15H2,1,3H3;1-2H3/t13-,14?;/m1./s1.
What are the key properties of ethane;1-N-[1-[ethyl(methyl)amino]ethenyl]-3-[(3R)-oxepan-3-yl]propane-1,2-diamine?
ethane;1-N-[1-[ethyl(methyl)amino]ethenyl]-3-[(3R)-oxepan-3-yl]propane-1,2-diamine has a molecular weight of 285.48 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-N-[1-[ethyl(methyl)amino]ethenyl]-3-[(3R)-oxepan-3-yl]propane-1,2-diamine is sourced from PubChem (CID 143487003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).