N-(3-methoxypropyl)-N,N'-dimethyl-N'-[(2E,4Z)-5-methylhepta-2,4-dien-2-yl]ethane-1,2-diamine

C16H32N2O — CID 171071700

IUPACN-(3-methoxypropyl)-N,N'-dimethyl-N'-[(2E,4Z)-5-methylhepta-2,4-dien-2-yl]ethane-1,2-diamine
SMILESCC/C(C)=C\C=C(/C)N(C)CCN(C)CCCOC
InChIInChI=1S/C16H32N2O/c1-7-15(2)9-10-16(3)18(5)13-12-17(4)11-8-14-19-6/h9-10H,7-8,11-14H2,1-6H3/b15-9-,16-10+
InChIKeyILKPOKFRNZJHKQ-CKOAPEAFSA-N
MW268.44 g/mol
LogP3.15
Rot. Bonds10

About N-(3-methoxypropyl)-N,N'-dimethyl-N'-[(2E,4Z)-5-methylhepta-2,4-dien-2-yl]ethane-1,2-diamine

N-(3-methoxypropyl)-N,N'-dimethyl-N'-[(2E,4Z)-5-methylhepta-2,4-dien-2-yl]ethane-1,2-diamine (PubChem CID 171071700) has the molecular formula C16H32N2O and a molecular weight of 268.44 g/mol. Its IUPAC name is N-(3-methoxypropyl)-N,N'-dimethyl-N'-[(2E,4Z)-5-methylhepta-2,4-dien-2-yl]ethane-1,2-diamine.

Molecular Properties

Compound NameN-(3-methoxypropyl)-N,N'-dimethyl-N'-[(2E,4Z)-5-methylhepta-2,4-dien-2-yl]ethane-1,2-diamine
PubChem CID171071700
Molecular FormulaC16H32N2O
Molecular Weight268.44 g/mol
Exact Mass268.25
IUPAC NameN-(3-methoxypropyl)-N,N'-dimethyl-N'-[(2E,4Z)-5-methylhepta-2,4-dien-2-yl]ethane-1,2-diamine
SMILESCC/C(C)=C\C=C(/C)N(C)CCN(C)CCCOC
InChIInChI=1S/C16H32N2O/c1-7-15(2)9-10-16(3)18(5)13-12-17(4)11-8-14-19-6/h9-10H,7-8,11-14H2,1-6H3/b15-9-,16-10+
InChIKeyILKPOKFRNZJHKQ-CKOAPEAFSA-N
XLogP3.15
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.44
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-[(Z,2E)-2-ethylidenehex-3-enyl]-N-(3-methoxypropyl)-N,N'-dimethylethane-1,2-diamine
CID 143123502
ethane;N-(3-ethoxypropyl)-5-ethyl-N-methylcyclohepta-1,4,6-trien-1-amine
CID 143587806
ethane;N'-(4-ethylcyclohexa-1,3-dien-1-yl)-N-(3-methoxypropyl)-N,N'-dimethylethane-1,2-diamine
CID 156866585
N'-cyclohexa-1,3-dien-1-yl-N-(3-methoxypropyl)-N,N'-dimethylethane-1,2-diamine
CID 168197008
ethane;N-(3-methoxypropyl)-N,N'-dimethyl-N'-[(2E,4Z)-5-methylhepta-2,4-dien-2-yl]ethane-1,2-diamine
CID 171071699
N'-(4-ethylcyclohexa-1,3-dien-1-yl)-N-(3-methoxypropyl)-N,N'-dimethylethane-1,2-diamine
CID 156866586

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropyl)-N,N'-dimethyl-N'-[(2E,4Z)-5-methylhepta-2,4-dien-2-yl]ethane-1,2-diamine?
The IUPAC name of N-(3-methoxypropyl)-N,N'-dimethyl-N'-[(2E,4Z)-5-methylhepta-2,4-dien-2-yl]ethane-1,2-diamine (CID 171071700) is N-(3-methoxypropyl)-N,N'-dimethyl-N'-[(2E,4Z)-5-methylhepta-2,4-dien-2-yl]ethane-1,2-diamine.
What is the SMILES notation for N-(3-methoxypropyl)-N,N'-dimethyl-N'-[(2E,4Z)-5-methylhepta-2,4-dien-2-yl]ethane-1,2-diamine?
The canonical SMILES for N-(3-methoxypropyl)-N,N'-dimethyl-N'-[(2E,4Z)-5-methylhepta-2,4-dien-2-yl]ethane-1,2-diamine is CC/C(C)=C\C=C(/C)N(C)CCN(C)CCCOC.
What is the InChIKey of N-(3-methoxypropyl)-N,N'-dimethyl-N'-[(2E,4Z)-5-methylhepta-2,4-dien-2-yl]ethane-1,2-diamine?
The InChIKey is ILKPOKFRNZJHKQ-CKOAPEAFSA-N. The full InChI is InChI=1S/C16H32N2O/c1-7-15(2)9-10-16(3)18(5)13-12-17(4)11-8-14-19-6/h9-10H,7-8,11-14H2,1-6H3/b15-9-,16-10+.
What are the key properties of N-(3-methoxypropyl)-N,N'-dimethyl-N'-[(2E,4Z)-5-methylhepta-2,4-dien-2-yl]ethane-1,2-diamine?
N-(3-methoxypropyl)-N,N'-dimethyl-N'-[(2E,4Z)-5-methylhepta-2,4-dien-2-yl]ethane-1,2-diamine has a molecular weight of 268.44 g/mol, XLogP of 3.15, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-N,N'-dimethyl-N'-[(2E,4Z)-5-methylhepta-2,4-dien-2-yl]ethane-1,2-diamine is sourced from PubChem (CID 171071700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).