(2S)-2-N-[(2,3,4-trimethoxyphenyl)methyl]propane-1,2-diamine

C13H22N2O3 — CID 104867748

IUPAC(2S)-2-N-[(2,3,4-trimethoxyphenyl)methyl]propane-1,2-diamine
SMILESCOc1ccc(CN[C@@H](C)CN)c(OC)c1OC
InChIInChI=1S/C13H22N2O3/c1-9(7-14)15-8-10-5-6-11(16-2)13(18-4)12(10)17-3/h5-6,9,15H,7-8,14H2,1-4H3/t9-/m0/s1
InChIKeyXMGNJZQVBLQUHQ-VIFPVBQESA-N
MW254.33 g/mol
LogP1.15
Rot. Bonds7

About (2S)-2-N-[(2,3,4-trimethoxyphenyl)methyl]propane-1,2-diamine

(2S)-2-N-[(2,3,4-trimethoxyphenyl)methyl]propane-1,2-diamine (PubChem CID 104867748) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is (2S)-2-N-[(2,3,4-trimethoxyphenyl)methyl]propane-1,2-diamine.

Molecular Properties

Compound Name(2S)-2-N-[(2,3,4-trimethoxyphenyl)methyl]propane-1,2-diamine
PubChem CID104867748
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name(2S)-2-N-[(2,3,4-trimethoxyphenyl)methyl]propane-1,2-diamine
SMILESCOc1ccc(CN[C@@H](C)CN)c(OC)c1OC
InChIInChI=1S/C13H22N2O3/c1-9(7-14)15-8-10-5-6-11(16-2)13(18-4)12(10)17-3/h5-6,9,15H,7-8,14H2,1-4H3/t9-/m0/s1
InChIKeyXMGNJZQVBLQUHQ-VIFPVBQESA-N
XLogP1.15
TPSA65.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-ethylsulfanyl-N-[(2,3,4-trimethoxyphenyl)methyl]propan-2-amine
CID 115660743
3-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]pentan-2-amine
CID 61463338
(2R)-2-N-[(2-methoxyphenyl)methyl]propane-1,2-diamine
CID 104867958
3-ethyl-N-[(2,3,4-trimethoxyphenyl)methyl]pentan-2-amine
CID 63842268
3-methyl-2-[(2,3,4-trimethoxyphenyl)methylamino]butan-1-ol
CID 79254161
1-cyclopropyl-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine
CID 43400170
2-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine
CID 4719122
(2S)-1-methoxy-N-[(4-methoxynaphthalen-1-yl)methyl]propan-2-amine
CID 792105
1-(3-fluoro-4-methoxyphenyl)-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine
CID 47010201
N'-[(2,3,4-trimethoxyphenyl)methyl]butane-1,4-diamine
CID 60895231
(2S)-N-[(2,3-dimethoxyphenyl)methyl]-1-methoxypropan-2-amine
CID 775451
N-[(2,3-dimethoxyphenyl)methyl]-4-methylpentan-2-amine
CID 43371866

Frequently Asked Questions

What is the IUPAC name of (2S)-2-N-[(2,3,4-trimethoxyphenyl)methyl]propane-1,2-diamine?
The IUPAC name of (2S)-2-N-[(2,3,4-trimethoxyphenyl)methyl]propane-1,2-diamine (CID 104867748) is (2S)-2-N-[(2,3,4-trimethoxyphenyl)methyl]propane-1,2-diamine.
What is the SMILES notation for (2S)-2-N-[(2,3,4-trimethoxyphenyl)methyl]propane-1,2-diamine?
The canonical SMILES for (2S)-2-N-[(2,3,4-trimethoxyphenyl)methyl]propane-1,2-diamine is COc1ccc(CN[C@@H](C)CN)c(OC)c1OC.
What is the InChIKey of (2S)-2-N-[(2,3,4-trimethoxyphenyl)methyl]propane-1,2-diamine?
The InChIKey is XMGNJZQVBLQUHQ-VIFPVBQESA-N. The full InChI is InChI=1S/C13H22N2O3/c1-9(7-14)15-8-10-5-6-11(16-2)13(18-4)12(10)17-3/h5-6,9,15H,7-8,14H2,1-4H3/t9-/m0/s1.
What are the key properties of (2S)-2-N-[(2,3,4-trimethoxyphenyl)methyl]propane-1,2-diamine?
(2S)-2-N-[(2,3,4-trimethoxyphenyl)methyl]propane-1,2-diamine has a molecular weight of 254.33 g/mol, XLogP of 1.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-N-[(2,3,4-trimethoxyphenyl)methyl]propane-1,2-diamine is sourced from PubChem (CID 104867748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).