(2R)-2-N-[(3,4,5-triethoxyphenyl)methyl]propane-1,2-diamine

C16H28N2O3 — CID 104868075

IUPAC(2R)-2-N-[(3,4,5-triethoxyphenyl)methyl]propane-1,2-diamine
SMILESCCOc1cc(CN[C@H](C)CN)cc(OCC)c1OCC
InChIInChI=1S/C16H28N2O3/c1-5-19-14-8-13(11-18-12(4)10-17)9-15(20-6-2)16(14)21-7-3/h8-9,12,18H,5-7,10-11,17H2,1-4H3/t12-/m1/s1
InChIKeyDHKHZUOXNJBRHR-GFCCVEGCSA-N
MW296.41 g/mol
LogP2.32
Rot. Bonds10

About (2R)-2-N-[(3,4,5-triethoxyphenyl)methyl]propane-1,2-diamine

(2R)-2-N-[(3,4,5-triethoxyphenyl)methyl]propane-1,2-diamine (PubChem CID 104868075) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is (2R)-2-N-[(3,4,5-triethoxyphenyl)methyl]propane-1,2-diamine.

Molecular Properties

Compound Name(2R)-2-N-[(3,4,5-triethoxyphenyl)methyl]propane-1,2-diamine
PubChem CID104868075
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Name(2R)-2-N-[(3,4,5-triethoxyphenyl)methyl]propane-1,2-diamine
SMILESCCOc1cc(CN[C@H](C)CN)cc(OCC)c1OCC
InChIInChI=1S/C16H28N2O3/c1-5-19-14-8-13(11-18-12(4)10-17)9-15(20-6-2)16(14)21-7-3/h8-9,12,18H,5-7,10-11,17H2,1-4H3/t12-/m1/s1
InChIKeyDHKHZUOXNJBRHR-GFCCVEGCSA-N
XLogP2.32
TPSA65.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-[(3-chloro-4,5-diethoxyphenyl)methyl]butan-2-amine
CID 40726533
(2S)-N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]butan-2-amine
CID 40726527
(2R)-2-N-[(2-ethoxyphenyl)methyl]propane-1,2-diamine
CID 104868300
1,2,3-triethoxy-5-ethylbenzene
CID 91457664
(2R)-2-N-[(3,5-dichlorophenyl)methyl]propane-1,2-diamine
CID 104868163
N-[(3-bromo-4,5-diethoxyphenyl)methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211266
N-ethyl-1-(3,4,5-triethoxyphenyl)ethanamine
CID 115780806
3-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-2-methylbutan-1-ol
CID 111448535
N-[(3-bromo-4,5-diethoxyphenyl)methyl]-1-phenylethanamine;hydrochloride
CID 17291995
N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]butan-2-amine
CID 17213374
2-[(3-chloro-4,5-diethoxyphenyl)methylamino]butan-1-ol
CID 4717396
(2S)-N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine
CID 27235765

Frequently Asked Questions

What is the IUPAC name of (2R)-2-N-[(3,4,5-triethoxyphenyl)methyl]propane-1,2-diamine?
The IUPAC name of (2R)-2-N-[(3,4,5-triethoxyphenyl)methyl]propane-1,2-diamine (CID 104868075) is (2R)-2-N-[(3,4,5-triethoxyphenyl)methyl]propane-1,2-diamine.
What is the SMILES notation for (2R)-2-N-[(3,4,5-triethoxyphenyl)methyl]propane-1,2-diamine?
The canonical SMILES for (2R)-2-N-[(3,4,5-triethoxyphenyl)methyl]propane-1,2-diamine is CCOc1cc(CN[C@H](C)CN)cc(OCC)c1OCC.
What is the InChIKey of (2R)-2-N-[(3,4,5-triethoxyphenyl)methyl]propane-1,2-diamine?
The InChIKey is DHKHZUOXNJBRHR-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-5-19-14-8-13(11-18-12(4)10-17)9-15(20-6-2)16(14)21-7-3/h8-9,12,18H,5-7,10-11,17H2,1-4H3/t12-/m1/s1.
What are the key properties of (2R)-2-N-[(3,4,5-triethoxyphenyl)methyl]propane-1,2-diamine?
(2R)-2-N-[(3,4,5-triethoxyphenyl)methyl]propane-1,2-diamine has a molecular weight of 296.41 g/mol, XLogP of 2.32, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-N-[(3,4,5-triethoxyphenyl)methyl]propane-1,2-diamine is sourced from PubChem (CID 104868075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).