3-N-(3-ethyl-4-methoxyphenyl)propane-1,2,3-triamine

C12H21N3O — CID 115119386

IUPAC3-N-(3-ethyl-4-methoxyphenyl)propane-1,2,3-triamine
SMILESCCc1cc(NCC(N)CN)ccc1OC
InChIInChI=1S/C12H21N3O/c1-3-9-6-11(4-5-12(9)16-2)15-8-10(14)7-13/h4-6,10,15H,3,7-8,13-14H2,1-2H3
InChIKeyLWTGYACDSMWZQT-UHFFFAOYSA-N
MW223.32 g/mol
LogP0.96
Rot. Bonds6

About 3-N-(3-ethyl-4-methoxyphenyl)propane-1,2,3-triamine

3-N-(3-ethyl-4-methoxyphenyl)propane-1,2,3-triamine (PubChem CID 115119386) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is 3-N-(3-ethyl-4-methoxyphenyl)propane-1,2,3-triamine.

Molecular Properties

Compound Name3-N-(3-ethyl-4-methoxyphenyl)propane-1,2,3-triamine
PubChem CID115119386
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name3-N-(3-ethyl-4-methoxyphenyl)propane-1,2,3-triamine
SMILESCCc1cc(NCC(N)CN)ccc1OC
InChIInChI=1S/C12H21N3O/c1-3-9-6-11(4-5-12(9)16-2)15-8-10(14)7-13/h4-6,10,15H,3,7-8,13-14H2,1-2H3
InChIKeyLWTGYACDSMWZQT-UHFFFAOYSA-N
XLogP0.96
TPSA73.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(3-ethyl-4-methoxyanilino)methyl]butanoate
CID 115252994
2-(3-ethyl-4-methoxyanilino)acetonitrile
CID 115130737
2-[(3-ethyl-4-methoxyanilino)methyl]-3-methylbutanoic acid
CID 115250189
3-(3-ethyl-4-methoxyanilino)propanoic acid
CID 98783832
4-amino-N-(3-ethyl-4-methoxyphenyl)butanamide
CID 98784022
4-(3-ethyl-4-methoxyanilino)butanoic acid
CID 115218434
3-N-[(5-bromo-2-methoxyphenyl)methyl]propane-1,2,3-triamine
CID 115119678
3-N-(3,4-difluorophenyl)propane-1,2,3-triamine
CID 115119376
1-cyano-N-(3-ethyl-4-methoxyphenyl)formamide
CID 115171848
3-(2-aminoethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-ethylaniline
CID 143044166
3-N-[(2-methoxyphenyl)methyl]propane-1,2,3-triamine
CID 115119767
3-N-(4-methoxy-2,5-dimethylphenyl)propane-1,2,3-triamine
CID 115119373

Frequently Asked Questions

What is the IUPAC name of 3-N-(3-ethyl-4-methoxyphenyl)propane-1,2,3-triamine?
The IUPAC name of 3-N-(3-ethyl-4-methoxyphenyl)propane-1,2,3-triamine (CID 115119386) is 3-N-(3-ethyl-4-methoxyphenyl)propane-1,2,3-triamine.
What is the SMILES notation for 3-N-(3-ethyl-4-methoxyphenyl)propane-1,2,3-triamine?
The canonical SMILES for 3-N-(3-ethyl-4-methoxyphenyl)propane-1,2,3-triamine is CCc1cc(NCC(N)CN)ccc1OC.
What is the InChIKey of 3-N-(3-ethyl-4-methoxyphenyl)propane-1,2,3-triamine?
The InChIKey is LWTGYACDSMWZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O/c1-3-9-6-11(4-5-12(9)16-2)15-8-10(14)7-13/h4-6,10,15H,3,7-8,13-14H2,1-2H3.
What are the key properties of 3-N-(3-ethyl-4-methoxyphenyl)propane-1,2,3-triamine?
3-N-(3-ethyl-4-methoxyphenyl)propane-1,2,3-triamine has a molecular weight of 223.32 g/mol, XLogP of 0.96, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3-ethyl-4-methoxyphenyl)propane-1,2,3-triamine is sourced from PubChem (CID 115119386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).