N'-[(E)-3-chloroprop-2-enyl]-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine

C14H21ClN2O — CID 107899641

IUPACN'-[(E)-3-chloroprop-2-enyl]-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine
SMILESCOc1cccc(C(CNC/C=C/Cl)N(C)C)c1
InChIInChI=1S/C14H21ClN2O/c1-17(2)14(11-16-9-5-8-15)12-6-4-7-13(10-12)18-3/h4-8,10,14,16H,9,11H2,1-3H3/b8-5+
InChIKeyCPHCANCBJSNZNO-VMPITWQZSA-N
MW268.79 g/mol
LogP2.64
Rot. Bonds7

About N'-[(E)-3-chloroprop-2-enyl]-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine

N'-[(E)-3-chloroprop-2-enyl]-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine (PubChem CID 107899641) has the molecular formula C14H21ClN2O and a molecular weight of 268.79 g/mol. Its IUPAC name is N'-[(E)-3-chloroprop-2-enyl]-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(E)-3-chloroprop-2-enyl]-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine
PubChem CID107899641
Molecular FormulaC14H21ClN2O
Molecular Weight268.79 g/mol
Exact Mass268.13
IUPAC NameN'-[(E)-3-chloroprop-2-enyl]-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine
SMILESCOc1cccc(C(CNC/C=C/Cl)N(C)C)c1
InChIInChI=1S/C14H21ClN2O/c1-17(2)14(11-16-9-5-8-15)12-6-4-7-13(10-12)18-3/h4-8,10,14,16H,9,11H2,1-3H3/b8-5+
InChIKeyCPHCANCBJSNZNO-VMPITWQZSA-N
XLogP2.64
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.79
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methoxyphenyl)-N,N-dimethyl-N'-(3-methylbut-2-enyl)ethane-1,2-diamine
CID 103605370
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'-(3-fluoropropyl)-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine
CID 81106317
N'-but-3-ynyl-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine
CID 55210968
N'-(cyclobutylmethyl)-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine
CID 65458499
3-chloro-1-(3-methoxyphenyl)-N,N-dimethylpropan-1-amine
CID 116907619
methyl 3-[[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]-2-methylpropanoate
CID 43398367
1-(3-methoxyphenyl)-N,N-dimethyl-N'-[(2-methylphenyl)methyl]ethane-1,2-diamine
CID 43823561
methyl 3-[[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]propanoate
CID 43093101
4-[[[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]methyl]phenol
CID 43823560
1-(3-methoxyphenyl)-N,N-dimethyl-N'-[(3,4,5-trifluorophenyl)methyl]ethane-1,2-diamine
CID 119126444

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-3-chloroprop-2-enyl]-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine?
The IUPAC name of N'-[(E)-3-chloroprop-2-enyl]-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine (CID 107899641) is N'-[(E)-3-chloroprop-2-enyl]-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine.
What is the SMILES notation for N'-[(E)-3-chloroprop-2-enyl]-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine?
The canonical SMILES for N'-[(E)-3-chloroprop-2-enyl]-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine is COc1cccc(C(CNC/C=C/Cl)N(C)C)c1.
What is the InChIKey of N'-[(E)-3-chloroprop-2-enyl]-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine?
The InChIKey is CPHCANCBJSNZNO-VMPITWQZSA-N. The full InChI is InChI=1S/C14H21ClN2O/c1-17(2)14(11-16-9-5-8-15)12-6-4-7-13(10-12)18-3/h4-8,10,14,16H,9,11H2,1-3H3/b8-5+.
What are the key properties of N'-[(E)-3-chloroprop-2-enyl]-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine?
N'-[(E)-3-chloroprop-2-enyl]-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine has a molecular weight of 268.79 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-3-chloroprop-2-enyl]-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine is sourced from PubChem (CID 107899641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).