ethane;3-[methyl-[2-[methyl-(4-methylcyclohexa-1,3-dien-1-yl)amino]ethyl]amino]propan-1-ol

C22H50N2O — CID 142390317

IUPACethane;3-[methyl-[2-[methyl-(4-methylcyclohexa-1,3-dien-1-yl)amino]ethyl]amino]propan-1-ol
SMILESCC.CC.CC.CC.CC1=CC=C(N(C)CCN(C)CCCO)CC1
InChIInChI=1S/C14H26N2O.4C2H6/c1-13-5-7-14(8-6-13)16(3)11-10-15(2)9-4-12-17;4*1-2/h5,7,17H,4,6,8-12H2,1-3H3;4*1-2H3
InChIKeyAHOFSZSSSYEOFO-UHFFFAOYSA-N
MW358.66 g/mol
LogP5.96
Rot. Bonds7

About ethane;3-[methyl-[2-[methyl-(4-methylcyclohexa-1,3-dien-1-yl)amino]ethyl]amino]propan-1-ol

ethane;3-[methyl-[2-[methyl-(4-methylcyclohexa-1,3-dien-1-yl)amino]ethyl]amino]propan-1-ol (PubChem CID 142390317) has the molecular formula C22H50N2O and a molecular weight of 358.66 g/mol. Its IUPAC name is ethane;3-[methyl-[2-[methyl-(4-methylcyclohexa-1,3-dien-1-yl)amino]ethyl]amino]propan-1-ol.

Molecular Properties

Compound Nameethane;3-[methyl-[2-[methyl-(4-methylcyclohexa-1,3-dien-1-yl)amino]ethyl]amino]propan-1-ol
PubChem CID142390317
Molecular FormulaC22H50N2O
Molecular Weight358.66 g/mol
Exact Mass358.39
IUPAC Nameethane;3-[methyl-[2-[methyl-(4-methylcyclohexa-1,3-dien-1-yl)amino]ethyl]amino]propan-1-ol
SMILESCC.CC.CC.CC.CC1=CC=C(N(C)CCN(C)CCCO)CC1
InChIInChI=1S/C14H26N2O.4C2H6/c1-13-5-7-14(8-6-13)16(3)11-10-15(2)9-4-12-17;4*1-2/h5,7,17H,4,6,8-12H2,1-3H3;4*1-2H3
InChIKeyAHOFSZSSSYEOFO-UHFFFAOYSA-N
XLogP5.96
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.66
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;3-[methyl-[2-[methyl-(4-methylcyclohexa-1,3-dien-1-yl)amino]ethyl]amino]propan-1-ol?
The IUPAC name of ethane;3-[methyl-[2-[methyl-(4-methylcyclohexa-1,3-dien-1-yl)amino]ethyl]amino]propan-1-ol (CID 142390317) is ethane;3-[methyl-[2-[methyl-(4-methylcyclohexa-1,3-dien-1-yl)amino]ethyl]amino]propan-1-ol.
What is the SMILES notation for ethane;3-[methyl-[2-[methyl-(4-methylcyclohexa-1,3-dien-1-yl)amino]ethyl]amino]propan-1-ol?
The canonical SMILES for ethane;3-[methyl-[2-[methyl-(4-methylcyclohexa-1,3-dien-1-yl)amino]ethyl]amino]propan-1-ol is CC.CC.CC.CC.CC1=CC=C(N(C)CCN(C)CCCO)CC1.
What is the InChIKey of ethane;3-[methyl-[2-[methyl-(4-methylcyclohexa-1,3-dien-1-yl)amino]ethyl]amino]propan-1-ol?
The InChIKey is AHOFSZSSSYEOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O.4C2H6/c1-13-5-7-14(8-6-13)16(3)11-10-15(2)9-4-12-17;4*1-2/h5,7,17H,4,6,8-12H2,1-3H3;4*1-2H3.
What are the key properties of ethane;3-[methyl-[2-[methyl-(4-methylcyclohexa-1,3-dien-1-yl)amino]ethyl]amino]propan-1-ol?
ethane;3-[methyl-[2-[methyl-(4-methylcyclohexa-1,3-dien-1-yl)amino]ethyl]amino]propan-1-ol has a molecular weight of 358.66 g/mol, XLogP of 5.96, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[methyl-[2-[methyl-(4-methylcyclohexa-1,3-dien-1-yl)amino]ethyl]amino]propan-1-ol is sourced from PubChem (CID 142390317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).