1-(3-methoxyphenyl)-N,N-dimethyl-N'-(1H-pyrrol-3-ylmethyl)ethane-1,2-diamine

C16H23N3O — CID 66408691

IUPAC1-(3-methoxyphenyl)-N,N-dimethyl-N'-(1H-pyrrol-3-ylmethyl)ethane-1,2-diamine
SMILESCOc1cccc(C(CNCc2cc[nH]c2)N(C)C)c1
InChIInChI=1S/C16H23N3O/c1-19(2)16(12-18-11-13-7-8-17-10-13)14-5-4-6-15(9-14)20-3/h4-10,16-18H,11-12H2,1-3H3
InChIKeyFIKLTGOPLIAHJV-UHFFFAOYSA-N
MW273.38 g/mol
LogP2.42
Rot. Bonds7

About 1-(3-methoxyphenyl)-N,N-dimethyl-N'-(1H-pyrrol-3-ylmethyl)ethane-1,2-diamine

1-(3-methoxyphenyl)-N,N-dimethyl-N'-(1H-pyrrol-3-ylmethyl)ethane-1,2-diamine (PubChem CID 66408691) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-N,N-dimethyl-N'-(1H-pyrrol-3-ylmethyl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-N,N-dimethyl-N'-(1H-pyrrol-3-ylmethyl)ethane-1,2-diamine
PubChem CID66408691
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name1-(3-methoxyphenyl)-N,N-dimethyl-N'-(1H-pyrrol-3-ylmethyl)ethane-1,2-diamine
SMILESCOc1cccc(C(CNCc2cc[nH]c2)N(C)C)c1
InChIInChI=1S/C16H23N3O/c1-19(2)16(12-18-11-13-7-8-17-10-13)14-5-4-6-15(9-14)20-3/h4-10,16-18H,11-12H2,1-3H3
InChIKeyFIKLTGOPLIAHJV-UHFFFAOYSA-N
XLogP2.42
TPSA40.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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
N'-ethyl-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine
CID 43177837
(1R)-1-(3-methoxyphenyl)-N-(1H-pyrrol-3-ylmethyl)ethanamine
CID 81376430
N'-(2,2-dimethoxyethyl)-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine
CID 63686447
1-(3-methoxyphenyl)-N,N-dimethyl-N'-[(2-methylphenyl)methyl]ethane-1,2-diamine
CID 43823561
1-(3-methoxyphenyl)-N,N-dimethyl-N'-(2-pyrrolidin-1-ylethyl)ethane-1,2-diamine
CID 103605338
N'-(3-fluoropropyl)-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine
CID 81106317
5-[[[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 119126443
N'-[(E)-3-chloroprop-2-enyl]-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine
CID 107899641
N'-(cyclobutylmethyl)-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine
CID 65458499
N'-but-3-ynyl-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine
CID 55210968

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-N,N-dimethyl-N'-(1H-pyrrol-3-ylmethyl)ethane-1,2-diamine?
The IUPAC name of 1-(3-methoxyphenyl)-N,N-dimethyl-N'-(1H-pyrrol-3-ylmethyl)ethane-1,2-diamine (CID 66408691) is 1-(3-methoxyphenyl)-N,N-dimethyl-N'-(1H-pyrrol-3-ylmethyl)ethane-1,2-diamine.
What is the SMILES notation for 1-(3-methoxyphenyl)-N,N-dimethyl-N'-(1H-pyrrol-3-ylmethyl)ethane-1,2-diamine?
The canonical SMILES for 1-(3-methoxyphenyl)-N,N-dimethyl-N'-(1H-pyrrol-3-ylmethyl)ethane-1,2-diamine is COc1cccc(C(CNCc2cc[nH]c2)N(C)C)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-N,N-dimethyl-N'-(1H-pyrrol-3-ylmethyl)ethane-1,2-diamine?
The InChIKey is FIKLTGOPLIAHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c1-19(2)16(12-18-11-13-7-8-17-10-13)14-5-4-6-15(9-14)20-3/h4-10,16-18H,11-12H2,1-3H3.
What are the key properties of 1-(3-methoxyphenyl)-N,N-dimethyl-N'-(1H-pyrrol-3-ylmethyl)ethane-1,2-diamine?
1-(3-methoxyphenyl)-N,N-dimethyl-N'-(1H-pyrrol-3-ylmethyl)ethane-1,2-diamine has a molecular weight of 273.38 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-N,N-dimethyl-N'-(1H-pyrrol-3-ylmethyl)ethane-1,2-diamine is sourced from PubChem (CID 66408691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).