1-(3-methoxyphenyl)-N,N-dimethyl-N'-(3-methylbut-2-enyl)ethane-1,2-diamine

C16H26N2O — CID 103605370

IUPAC1-(3-methoxyphenyl)-N,N-dimethyl-N'-(3-methylbut-2-enyl)ethane-1,2-diamine
SMILESCOc1cccc(C(CNCC=C(C)C)N(C)C)c1
InChIInChI=1S/C16H26N2O/c1-13(2)9-10-17-12-16(18(3)4)14-7-6-8-15(11-14)19-5/h6-9,11,16-17H,10,12H2,1-5H3
InChIKeyIPOSKKJQLJIDSK-UHFFFAOYSA-N
MW262.40 g/mol
LogP2.85
Rot. Bonds7

About 1-(3-methoxyphenyl)-N,N-dimethyl-N'-(3-methylbut-2-enyl)ethane-1,2-diamine

1-(3-methoxyphenyl)-N,N-dimethyl-N'-(3-methylbut-2-enyl)ethane-1,2-diamine (PubChem CID 103605370) has the molecular formula C16H26N2O and a molecular weight of 262.40 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-N,N-dimethyl-N'-(3-methylbut-2-enyl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-N,N-dimethyl-N'-(3-methylbut-2-enyl)ethane-1,2-diamine
PubChem CID103605370
Molecular FormulaC16H26N2O
Molecular Weight262.40 g/mol
Exact Mass262.20
IUPAC Name1-(3-methoxyphenyl)-N,N-dimethyl-N'-(3-methylbut-2-enyl)ethane-1,2-diamine
SMILESCOc1cccc(C(CNCC=C(C)C)N(C)C)c1
InChIInChI=1S/C16H26N2O/c1-13(2)9-10-17-12-16(18(3)4)14-7-6-8-15(11-14)19-5/h6-9,11,16-17H,10,12H2,1-5H3
InChIKeyIPOSKKJQLJIDSK-UHFFFAOYSA-N
XLogP2.85
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-[(E)-3-chloroprop-2-enyl]-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine
CID 107899641
N'-ethyl-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine
CID 43177837
N'-(2,2-dimethoxyethyl)-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine
CID 63686447
N'-(cyclobutylmethyl)-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine
CID 65458499
methyl 3-[[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]propanoate
CID 43093101
methyl 3-[[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]-2-methylpropanoate
CID 43398367
4-[[[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]methyl]phenol
CID 43823560
N-[(1R)-1-(3-methoxyphenyl)ethyl]-3-methylbut-2-en-1-amine
CID 107900149
N'-(3-fluoropropyl)-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine
CID 81106317
2-[[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]-N-propan-2-ylacetamide
CID 28596145
N'-but-3-ynyl-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine
CID 55210968
3-[[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]-2,2-dimethylpropanoic acid
CID 79621335

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-N,N-dimethyl-N'-(3-methylbut-2-enyl)ethane-1,2-diamine?
The IUPAC name of 1-(3-methoxyphenyl)-N,N-dimethyl-N'-(3-methylbut-2-enyl)ethane-1,2-diamine (CID 103605370) is 1-(3-methoxyphenyl)-N,N-dimethyl-N'-(3-methylbut-2-enyl)ethane-1,2-diamine.
What is the SMILES notation for 1-(3-methoxyphenyl)-N,N-dimethyl-N'-(3-methylbut-2-enyl)ethane-1,2-diamine?
The canonical SMILES for 1-(3-methoxyphenyl)-N,N-dimethyl-N'-(3-methylbut-2-enyl)ethane-1,2-diamine is COc1cccc(C(CNCC=C(C)C)N(C)C)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-N,N-dimethyl-N'-(3-methylbut-2-enyl)ethane-1,2-diamine?
The InChIKey is IPOSKKJQLJIDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O/c1-13(2)9-10-17-12-16(18(3)4)14-7-6-8-15(11-14)19-5/h6-9,11,16-17H,10,12H2,1-5H3.
What are the key properties of 1-(3-methoxyphenyl)-N,N-dimethyl-N'-(3-methylbut-2-enyl)ethane-1,2-diamine?
1-(3-methoxyphenyl)-N,N-dimethyl-N'-(3-methylbut-2-enyl)ethane-1,2-diamine has a molecular weight of 262.40 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-N,N-dimethyl-N'-(3-methylbut-2-enyl)ethane-1,2-diamine is sourced from PubChem (CID 103605370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).