(1S)-N,N-diethyl-1-(3-methoxyphenyl)ethane-1,2-diamine

C13H22N2O — CID 9450069

IUPAC(1S)-N,N-diethyl-1-(3-methoxyphenyl)ethane-1,2-diamine
SMILESCCN(CC)[C@H](CN)c1cccc(OC)c1
InChIInChI=1S/C13H22N2O/c1-4-15(5-2)13(10-14)11-7-6-8-12(9-11)16-3/h6-9,13H,4-5,10,14H2,1-3H3/t13-/m1/s1
InChIKeyFDSWKHRJTLVBAX-CYBMUJFWSA-N
MW222.33 g/mol
LogP2.04
Rot. Bonds6

About (1S)-N,N-diethyl-1-(3-methoxyphenyl)ethane-1,2-diamine

(1S)-N,N-diethyl-1-(3-methoxyphenyl)ethane-1,2-diamine (PubChem CID 9450069) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is (1S)-N,N-diethyl-1-(3-methoxyphenyl)ethane-1,2-diamine.

Molecular Properties

Compound Name(1S)-N,N-diethyl-1-(3-methoxyphenyl)ethane-1,2-diamine
PubChem CID9450069
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name(1S)-N,N-diethyl-1-(3-methoxyphenyl)ethane-1,2-diamine
SMILESCCN(CC)[C@H](CN)c1cccc(OC)c1
InChIInChI=1S/C13H22N2O/c1-4-15(5-2)13(10-14)11-7-6-8-12(9-11)16-3/h6-9,13H,4-5,10,14H2,1-3H3/t13-/m1/s1
InChIKeyFDSWKHRJTLVBAX-CYBMUJFWSA-N
XLogP2.04
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-N,N-diethyl-1-(3-methoxyphenyl)ethanamine
CID 112508549
N-ethyl-1-(3-methoxyphenyl)-N-propan-2-ylethane-1,2-diamine
CID 43265559
1-(3-methoxyphenyl)-N-(1-methoxypropan-2-yl)-N-methylethane-1,2-diamine
CID 61453536
1-(3-ethoxyphenyl)-N-ethyl-N-(2-methylpropyl)ethane-1,2-diamine
CID 60874089
N-cyclohexyl-N-ethyl-1-(3-methoxyphenyl)ethane-1,2-diamine
CID 16783431
N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]propanamide
CID 134032738
N-ethyl-1-(6-methoxynaphthalen-2-yl)-N-propylethane-1,2-diamine
CID 43268541
1-[[2-amino-1-(3-methoxyphenyl)ethyl]-methylamino]-2-methylpropan-2-ol
CID 79384884
N-ethyl-N-(2-methylbutyl)-1-(3-propan-2-yloxyphenyl)ethane-1,2-diamine
CID 79481710
1-(3-methoxyphenyl)-N-(3-methoxypropyl)-N-methylethane-1,2-diamine
CID 55141844
1-(2,5-dimethoxyphenyl)-N,N-diethylethane-1,2-diamine
CID 16642878
(1R)-1-(2,4-dimethoxyphenyl)-N,N-diethylethane-1,2-diamine
CID 93489442

Frequently Asked Questions

What is the IUPAC name of (1S)-N,N-diethyl-1-(3-methoxyphenyl)ethane-1,2-diamine?
The IUPAC name of (1S)-N,N-diethyl-1-(3-methoxyphenyl)ethane-1,2-diamine (CID 9450069) is (1S)-N,N-diethyl-1-(3-methoxyphenyl)ethane-1,2-diamine.
What is the SMILES notation for (1S)-N,N-diethyl-1-(3-methoxyphenyl)ethane-1,2-diamine?
The canonical SMILES for (1S)-N,N-diethyl-1-(3-methoxyphenyl)ethane-1,2-diamine is CCN(CC)[C@H](CN)c1cccc(OC)c1.
What is the InChIKey of (1S)-N,N-diethyl-1-(3-methoxyphenyl)ethane-1,2-diamine?
The InChIKey is FDSWKHRJTLVBAX-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H22N2O/c1-4-15(5-2)13(10-14)11-7-6-8-12(9-11)16-3/h6-9,13H,4-5,10,14H2,1-3H3/t13-/m1/s1.
What are the key properties of (1S)-N,N-diethyl-1-(3-methoxyphenyl)ethane-1,2-diamine?
(1S)-N,N-diethyl-1-(3-methoxyphenyl)ethane-1,2-diamine has a molecular weight of 222.33 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N,N-diethyl-1-(3-methoxyphenyl)ethane-1,2-diamine is sourced from PubChem (CID 9450069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).