ethane;N'-(4-ethylcyclohexa-1,3-dien-1-yl)-N-(3-methoxypropyl)-N,N'-dimethylethane-1,2-diamine

C18H36N2O — CID 156866585

IUPACethane;N'-(4-ethylcyclohexa-1,3-dien-1-yl)-N-(3-methoxypropyl)-N,N'-dimethylethane-1,2-diamine
SMILESCC.CCC1=CC=C(N(C)CCN(C)CCCOC)CC1
InChIInChI=1S/C16H30N2O.C2H6/c1-5-15-7-9-16(10-8-15)18(3)13-12-17(2)11-6-14-19-4;1-2/h7,9H,5-6,8,10-14H2,1-4H3;1-2H3
InChIKeyWAXZCNVMTNIGIE-UHFFFAOYSA-N
MW296.50 g/mol
LogP3.93
Rot. Bonds9

About ethane;N'-(4-ethylcyclohexa-1,3-dien-1-yl)-N-(3-methoxypropyl)-N,N'-dimethylethane-1,2-diamine

ethane;N'-(4-ethylcyclohexa-1,3-dien-1-yl)-N-(3-methoxypropyl)-N,N'-dimethylethane-1,2-diamine (PubChem CID 156866585) has the molecular formula C18H36N2O and a molecular weight of 296.50 g/mol. Its IUPAC name is ethane;N'-(4-ethylcyclohexa-1,3-dien-1-yl)-N-(3-methoxypropyl)-N,N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound Nameethane;N'-(4-ethylcyclohexa-1,3-dien-1-yl)-N-(3-methoxypropyl)-N,N'-dimethylethane-1,2-diamine
PubChem CID156866585
Molecular FormulaC18H36N2O
Molecular Weight296.50 g/mol
Exact Mass296.28
IUPAC Nameethane;N'-(4-ethylcyclohexa-1,3-dien-1-yl)-N-(3-methoxypropyl)-N,N'-dimethylethane-1,2-diamine
SMILESCC.CCC1=CC=C(N(C)CCN(C)CCCOC)CC1
InChIInChI=1S/C16H30N2O.C2H6/c1-5-15-7-9-16(10-8-15)18(3)13-12-17(2)11-6-14-19-4;1-2/h7,9H,5-6,8,10-14H2,1-4H3;1-2H3
InChIKeyWAXZCNVMTNIGIE-UHFFFAOYSA-N
XLogP3.93
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.50
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;4-ethyl-N-(2-methoxyethyl)-N-methylcyclohexa-1,3-dien-1-amine
CID 142345469
ethane;N-ethyl-N'-(4-methoxybutyl)-N,N'-dimethylethane-1,2-diamine;methoxyethane
CID 177247615
N-(3-methoxypropyl)-N-methylpentan-1-amine
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N-[(6-chloro-2-pyridinyl)methyl]-3-methoxy-N-methylpropan-1-amine
CID 79038272
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CID 62984087

Frequently Asked Questions

What is the IUPAC name of ethane;N'-(4-ethylcyclohexa-1,3-dien-1-yl)-N-(3-methoxypropyl)-N,N'-dimethylethane-1,2-diamine?
The IUPAC name of ethane;N'-(4-ethylcyclohexa-1,3-dien-1-yl)-N-(3-methoxypropyl)-N,N'-dimethylethane-1,2-diamine (CID 156866585) is ethane;N'-(4-ethylcyclohexa-1,3-dien-1-yl)-N-(3-methoxypropyl)-N,N'-dimethylethane-1,2-diamine.
What is the SMILES notation for ethane;N'-(4-ethylcyclohexa-1,3-dien-1-yl)-N-(3-methoxypropyl)-N,N'-dimethylethane-1,2-diamine?
The canonical SMILES for ethane;N'-(4-ethylcyclohexa-1,3-dien-1-yl)-N-(3-methoxypropyl)-N,N'-dimethylethane-1,2-diamine is CC.CCC1=CC=C(N(C)CCN(C)CCCOC)CC1.
What is the InChIKey of ethane;N'-(4-ethylcyclohexa-1,3-dien-1-yl)-N-(3-methoxypropyl)-N,N'-dimethylethane-1,2-diamine?
The InChIKey is WAXZCNVMTNIGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O.C2H6/c1-5-15-7-9-16(10-8-15)18(3)13-12-17(2)11-6-14-19-4;1-2/h7,9H,5-6,8,10-14H2,1-4H3;1-2H3.
What are the key properties of ethane;N'-(4-ethylcyclohexa-1,3-dien-1-yl)-N-(3-methoxypropyl)-N,N'-dimethylethane-1,2-diamine?
ethane;N'-(4-ethylcyclohexa-1,3-dien-1-yl)-N-(3-methoxypropyl)-N,N'-dimethylethane-1,2-diamine has a molecular weight of 296.50 g/mol, XLogP of 3.93, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N'-(4-ethylcyclohexa-1,3-dien-1-yl)-N-(3-methoxypropyl)-N,N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 156866585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).