N'-[1-(3,4-dimethoxyphenyl)ethyl]-2-propan-2-ylpropane-1,3-diamine

C16H28N2O2 — CID 107441990

IUPACN'-[1-(3,4-dimethoxyphenyl)ethyl]-2-propan-2-ylpropane-1,3-diamine
SMILESCOc1ccc(C(C)NCC(CN)C(C)C)cc1OC
InChIInChI=1S/C16H28N2O2/c1-11(2)14(9-17)10-18-12(3)13-6-7-15(19-4)16(8-13)20-5/h6-8,11-12,14,18H,9-10,17H2,1-5H3
InChIKeyLXKNODHSSKQSEL-UHFFFAOYSA-N
MW280.41 g/mol
LogP2.59
Rot. Bonds8

About N'-[1-(3,4-dimethoxyphenyl)ethyl]-2-propan-2-ylpropane-1,3-diamine

N'-[1-(3,4-dimethoxyphenyl)ethyl]-2-propan-2-ylpropane-1,3-diamine (PubChem CID 107441990) has the molecular formula C16H28N2O2 and a molecular weight of 280.41 g/mol. Its IUPAC name is N'-[1-(3,4-dimethoxyphenyl)ethyl]-2-propan-2-ylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[1-(3,4-dimethoxyphenyl)ethyl]-2-propan-2-ylpropane-1,3-diamine
PubChem CID107441990
Molecular FormulaC16H28N2O2
Molecular Weight280.41 g/mol
Exact Mass280.22
IUPAC NameN'-[1-(3,4-dimethoxyphenyl)ethyl]-2-propan-2-ylpropane-1,3-diamine
SMILESCOc1ccc(C(C)NCC(CN)C(C)C)cc1OC
InChIInChI=1S/C16H28N2O2/c1-11(2)14(9-17)10-18-12(3)13-6-7-15(19-4)16(8-13)20-5/h6-8,11-12,14,18H,9-10,17H2,1-5H3
InChIKeyLXKNODHSSKQSEL-UHFFFAOYSA-N
XLogP2.59
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N'-[1-(3,4-dimethoxyphenyl)ethyl]propane-1,3-diamine
CID 60890070
(2S)-3-[1-(3,4-dimethoxyphenyl)ethylamino]propane-1,2-diol
CID 61172770
1-[1-(3,4-dimethoxyphenyl)ethylamino]-3-methoxypropan-2-ol
CID 63928817
2-propan-2-yl-N'-[1-(4-propan-2-yloxyphenyl)ethyl]propane-1,3-diamine
CID 107441417
2-[[(1S)-1-(3,4-dimethoxyphenyl)ethyl]amino]ethanol
CID 7242151
1-[1-(3,4-dimethoxyphenyl)ethylamino]-3-propan-2-yloxypropan-2-ol
CID 61172596
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-methylprop-2-en-1-amine
CID 62331698
1-(3,4-dimethoxyphenyl)-N-ethylethane-1,2-diamine
CID 62066206
N-[1-(3,4-dimethoxyphenyl)ethyl]-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 62634707
(E)-3-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-en-1-amine
CID 113350601
2-[1-(3,4-dimethoxyphenyl)ethylamino]-1-thiophen-3-ylethanol
CID 103717090
2-propan-2-yl-N'-[1-[3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diamine
CID 107441658

Frequently Asked Questions

What is the IUPAC name of N'-[1-(3,4-dimethoxyphenyl)ethyl]-2-propan-2-ylpropane-1,3-diamine?
The IUPAC name of N'-[1-(3,4-dimethoxyphenyl)ethyl]-2-propan-2-ylpropane-1,3-diamine (CID 107441990) is N'-[1-(3,4-dimethoxyphenyl)ethyl]-2-propan-2-ylpropane-1,3-diamine.
What is the SMILES notation for N'-[1-(3,4-dimethoxyphenyl)ethyl]-2-propan-2-ylpropane-1,3-diamine?
The canonical SMILES for N'-[1-(3,4-dimethoxyphenyl)ethyl]-2-propan-2-ylpropane-1,3-diamine is COc1ccc(C(C)NCC(CN)C(C)C)cc1OC.
What is the InChIKey of N'-[1-(3,4-dimethoxyphenyl)ethyl]-2-propan-2-ylpropane-1,3-diamine?
The InChIKey is LXKNODHSSKQSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2/c1-11(2)14(9-17)10-18-12(3)13-6-7-15(19-4)16(8-13)20-5/h6-8,11-12,14,18H,9-10,17H2,1-5H3.
What are the key properties of N'-[1-(3,4-dimethoxyphenyl)ethyl]-2-propan-2-ylpropane-1,3-diamine?
N'-[1-(3,4-dimethoxyphenyl)ethyl]-2-propan-2-ylpropane-1,3-diamine has a molecular weight of 280.41 g/mol, XLogP of 2.59, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(3,4-dimethoxyphenyl)ethyl]-2-propan-2-ylpropane-1,3-diamine is sourced from PubChem (CID 107441990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).