ethane;N'-ethyl-N-methylpropane-1,3-diamine;9-(propan-2-ylamino)nonanal

C20H47N3O — CID 168958962

IUPACethane;N'-ethyl-N-methylpropane-1,3-diamine;9-(propan-2-ylamino)nonanal
SMILESCC.CC(C)NCCCCCCCCC=O.CCNCCCNC
InChIInChI=1S/C12H25NO.C6H16N2.C2H6/c1-12(2)13-10-8-6-4-3-5-7-9-11-14;1-3-8-6-4-5-7-2;1-2/h11-13H,3-10H2,1-2H3;7-8H,3-6H2,1-2H3;1-2H3
InChIKeyJSURTHNEBKPUKO-UHFFFAOYSA-N
MW345.62 g/mol
LogP4.15
Rot. Bonds15

About ethane;N'-ethyl-N-methylpropane-1,3-diamine;9-(propan-2-ylamino)nonanal

ethane;N'-ethyl-N-methylpropane-1,3-diamine;9-(propan-2-ylamino)nonanal (PubChem CID 168958962) has the molecular formula C20H47N3O and a molecular weight of 345.62 g/mol. Its IUPAC name is ethane;N'-ethyl-N-methylpropane-1,3-diamine;9-(propan-2-ylamino)nonanal.

Molecular Properties

Compound Nameethane;N'-ethyl-N-methylpropane-1,3-diamine;9-(propan-2-ylamino)nonanal
PubChem CID168958962
Molecular FormulaC20H47N3O
Molecular Weight345.62 g/mol
Exact Mass345.37
IUPAC Nameethane;N'-ethyl-N-methylpropane-1,3-diamine;9-(propan-2-ylamino)nonanal
SMILESCC.CC(C)NCCCCCCCCC=O.CCNCCCNC
InChIInChI=1S/C12H25NO.C6H16N2.C2H6/c1-12(2)13-10-8-6-4-3-5-7-9-11-14;1-3-8-6-4-5-7-2;1-2/h11-13H,3-10H2,1-2H3;7-8H,3-6H2,1-2H3;1-2H3
InChIKeyJSURTHNEBKPUKO-UHFFFAOYSA-N
XLogP4.15
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.62
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethane;8-(methylamino)octanal
CID 164864481
ethane;9-(methylamino)nonanal
CID 164864319
20-(methylamino)icosanal
CID 177224793
N'-[3-(ethylamino)propyl]-N-[3-(methylamino)propyl]heptane-1,7-diamine
CID 19698839
N,N'-dimethylpropane-1,3-diamine;N-ethylpentan-1-amine;N-methylbutan-1-amine;N-methylhexan-1-amine
CID 165044270
6-(methylamino)-N-[3-(propan-2-ylamino)propyl]hexanamide
CID 168958989
4-(methylamino)butanal;N-methylbutan-1-amine
CID 143130066
ethane;N-ethyl-N'-methyl-N'-[3-(propan-2-ylamino)propyl]propane-1,3-diamine
CID 163269208
ethane;N-methylnonan-1-amine;2-methylpropanal
CID 166555582
N,5-dimethylhexan-1-amine;18-oxooctadecanoic acid
CID 177324861
N-methyl-N'-[3-[6-[3-(methylamino)propylamino]hexylamino]propyl]hexane-1,6-diamine
CID 165341427
N-ethyl-N'-[4-[4-(ethylamino)butylamino]butyl]pentane-1,5-diamine;N-ethyl-N'-[4-[3-(ethylamino)propylamino]butyl]butane-1,4-diamine;N-ethyl-N'-[3-[3-(ethylamino)propylamino]propyl]butane-1,4-diamine
CID 159678925

Frequently Asked Questions

What is the IUPAC name of ethane;N'-ethyl-N-methylpropane-1,3-diamine;9-(propan-2-ylamino)nonanal?
The IUPAC name of ethane;N'-ethyl-N-methylpropane-1,3-diamine;9-(propan-2-ylamino)nonanal (CID 168958962) is ethane;N'-ethyl-N-methylpropane-1,3-diamine;9-(propan-2-ylamino)nonanal.
What is the SMILES notation for ethane;N'-ethyl-N-methylpropane-1,3-diamine;9-(propan-2-ylamino)nonanal?
The canonical SMILES for ethane;N'-ethyl-N-methylpropane-1,3-diamine;9-(propan-2-ylamino)nonanal is CC.CC(C)NCCCCCCCCC=O.CCNCCCNC.
What is the InChIKey of ethane;N'-ethyl-N-methylpropane-1,3-diamine;9-(propan-2-ylamino)nonanal?
The InChIKey is JSURTHNEBKPUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO.C6H16N2.C2H6/c1-12(2)13-10-8-6-4-3-5-7-9-11-14;1-3-8-6-4-5-7-2;1-2/h11-13H,3-10H2,1-2H3;7-8H,3-6H2,1-2H3;1-2H3.
What are the key properties of ethane;N'-ethyl-N-methylpropane-1,3-diamine;9-(propan-2-ylamino)nonanal?
ethane;N'-ethyl-N-methylpropane-1,3-diamine;9-(propan-2-ylamino)nonanal has a molecular weight of 345.62 g/mol, XLogP of 4.15, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N'-ethyl-N-methylpropane-1,3-diamine;9-(propan-2-ylamino)nonanal is sourced from PubChem (CID 168958962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).