N-cyclopropyl-N'-(3,4,5-trimethoxyphenyl)ethane-1,2-diamine

C14H22N2O3 — CID 115206789

IUPACN-cyclopropyl-N'-(3,4,5-trimethoxyphenyl)ethane-1,2-diamine
SMILESCOc1cc(NCCNC2CC2)cc(OC)c1OC
InChIInChI=1S/C14H22N2O3/c1-17-12-8-11(9-13(18-2)14(12)19-3)16-7-6-15-10-4-5-10/h8-10,15-16H,4-7H2,1-3H3
InChIKeyACWITKLAKPYVGA-UHFFFAOYSA-N
MW266.34 g/mol
LogP1.88
Rot. Bonds8

About N-cyclopropyl-N'-(3,4,5-trimethoxyphenyl)ethane-1,2-diamine

N-cyclopropyl-N'-(3,4,5-trimethoxyphenyl)ethane-1,2-diamine (PubChem CID 115206789) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is N-cyclopropyl-N'-(3,4,5-trimethoxyphenyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-cyclopropyl-N'-(3,4,5-trimethoxyphenyl)ethane-1,2-diamine
PubChem CID115206789
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC NameN-cyclopropyl-N'-(3,4,5-trimethoxyphenyl)ethane-1,2-diamine
SMILESCOc1cc(NCCNC2CC2)cc(OC)c1OC
InChIInChI=1S/C14H22N2O3/c1-17-12-8-11(9-13(18-2)14(12)19-3)16-7-6-15-10-4-5-10/h8-10,15-16H,4-7H2,1-3H3
InChIKeyACWITKLAKPYVGA-UHFFFAOYSA-N
XLogP1.88
TPSA51.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3,4,5-trimethoxyanilino)ethanol
CID 28571961
N-cyclopropyl-N'-(3-methoxy-4-nitrophenyl)ethane-1,2-diamine
CID 63672015
N'-(5-tert-butyl-2-methoxyphenyl)-N-cyclopropylethane-1,2-diamine
CID 115206704
N-cyclopropyl-N'-(4-methoxy-2,3,5-trimethylphenyl)ethane-1,2-diamine
CID 115206741
3-(3,4,5-trimethoxyanilino)propane-1-thiol
CID 115224657
3,4,5-trimethoxy-N-[2-(oxolan-2-yl)ethyl]aniline
CID 65163543
N-cyclopropyl-N'-(6-methoxynaphthalen-2-yl)ethane-1,2-diamine
CID 115206803
N-hexyl-3,4,5-trimethoxyaniline
CID 28876878
3,4,5-trimethoxy-N-[3-(2-methoxyethoxy)propyl]aniline
CID 103409297
3,4,5-trimethoxy-N-[3-[4-[3-(3,4,5-trimethoxyanilino)propyl]-1,4-diazepan-1-yl]propyl]aniline
CID 15728776
4-N-[(3,4,5-trimethoxyphenyl)methyl]cyclohexane-1,4-diamine
CID 62312789
3,4,5-trimethoxy-N-(thiolan-3-ylmethyl)aniline
CID 107131142

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N'-(3,4,5-trimethoxyphenyl)ethane-1,2-diamine?
The IUPAC name of N-cyclopropyl-N'-(3,4,5-trimethoxyphenyl)ethane-1,2-diamine (CID 115206789) is N-cyclopropyl-N'-(3,4,5-trimethoxyphenyl)ethane-1,2-diamine.
What is the SMILES notation for N-cyclopropyl-N'-(3,4,5-trimethoxyphenyl)ethane-1,2-diamine?
The canonical SMILES for N-cyclopropyl-N'-(3,4,5-trimethoxyphenyl)ethane-1,2-diamine is COc1cc(NCCNC2CC2)cc(OC)c1OC.
What is the InChIKey of N-cyclopropyl-N'-(3,4,5-trimethoxyphenyl)ethane-1,2-diamine?
The InChIKey is ACWITKLAKPYVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-17-12-8-11(9-13(18-2)14(12)19-3)16-7-6-15-10-4-5-10/h8-10,15-16H,4-7H2,1-3H3.
What are the key properties of N-cyclopropyl-N'-(3,4,5-trimethoxyphenyl)ethane-1,2-diamine?
N-cyclopropyl-N'-(3,4,5-trimethoxyphenyl)ethane-1,2-diamine has a molecular weight of 266.34 g/mol, XLogP of 1.88, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N'-(3,4,5-trimethoxyphenyl)ethane-1,2-diamine is sourced from PubChem (CID 115206789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).