aniline;3-(2-methoxyethoxy)propan-1-amine;4-N-(3-methoxypropyl)benzene-1,4-diamine

C22H38N4O3 — CID 154679408

IUPACaniline;3-(2-methoxyethoxy)propan-1-amine;4-N-(3-methoxypropyl)benzene-1,4-diamine
SMILESCOCCCNc1ccc(N)cc1.COCCOCCCN.Nc1ccccc1
InChIInChI=1S/C10H16N2O.C6H15NO2.C6H7N/c1-13-8-2-7-12-10-5-3-9(11)4-6-10;1-8-5-6-9-4-2-3-7;7-6-4-2-1-3-5-6/h3-6,12H,2,7-8,11H2,1H3;2-7H2,1H3;1-5H,7H2
InChIKeyDYSUYEZDLJWLOU-UHFFFAOYSA-N
MW406.57 g/mol
LogP2.98
Rot. Bonds11

About aniline;3-(2-methoxyethoxy)propan-1-amine;4-N-(3-methoxypropyl)benzene-1,4-diamine

aniline;3-(2-methoxyethoxy)propan-1-amine;4-N-(3-methoxypropyl)benzene-1,4-diamine (PubChem CID 154679408) has the molecular formula C22H38N4O3 and a molecular weight of 406.57 g/mol. Its IUPAC name is aniline;3-(2-methoxyethoxy)propan-1-amine;4-N-(3-methoxypropyl)benzene-1,4-diamine.

Molecular Properties

Compound Nameaniline;3-(2-methoxyethoxy)propan-1-amine;4-N-(3-methoxypropyl)benzene-1,4-diamine
PubChem CID154679408
Molecular FormulaC22H38N4O3
Molecular Weight406.57 g/mol
Exact Mass406.29
IUPAC Nameaniline;3-(2-methoxyethoxy)propan-1-amine;4-N-(3-methoxypropyl)benzene-1,4-diamine
SMILESCOCCCNc1ccc(N)cc1.COCCOCCCN.Nc1ccccc1
InChIInChI=1S/C10H16N2O.C6H15NO2.C6H7N/c1-13-8-2-7-12-10-5-3-9(11)4-6-10;1-8-5-6-9-4-2-3-7;7-6-4-2-1-3-5-6/h3-6,12H,2,7-8,11H2,1H3;2-7H2,1H3;1-5H,7H2
InChIKeyDYSUYEZDLJWLOU-UHFFFAOYSA-N
XLogP2.98
TPSA117.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 52.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-4-phenyldiazenylaniline
CID 154679406
4-tert-butyl-N-[3-(2-methoxyethoxy)propyl]aniline
CID 103409298
1-N-[3-(2-methoxyethoxy)propyl]-4-N,4-N-dimethylbenzene-1,4-diamine
CID 103409400
4-N-(2-methoxyethyl)benzene-1,4-diamine;hydrochloride
CID 68602874
N-(4-methoxybutyl)aniline
CID 13042774
N-(3-methoxypropyl)-N'-phenylethane-1,2-diamine
CID 54806182
2-(2-methoxyethoxy)ethyl 4-anilinobutanoate
CID 104563449
N-[4-(3-methoxypropylamino)phenyl]benzamide
CID 112981031
4-N-(6-aminohexyl)benzene-1,4-diamine
CID 150601904
2-(4-aminophenyl)-N-[3-(2-methoxyethoxy)propyl]-2-methylpropanamide
CID 80555633
3-methoxy-N-[3-(2-methoxyethoxy)propyl]aniline
CID 103409360
2-amino-5-[3-(2-methoxyethoxy)propylamino]benzamide
CID 114098605

Frequently Asked Questions

What is the IUPAC name of aniline;3-(2-methoxyethoxy)propan-1-amine;4-N-(3-methoxypropyl)benzene-1,4-diamine?
The IUPAC name of aniline;3-(2-methoxyethoxy)propan-1-amine;4-N-(3-methoxypropyl)benzene-1,4-diamine (CID 154679408) is aniline;3-(2-methoxyethoxy)propan-1-amine;4-N-(3-methoxypropyl)benzene-1,4-diamine.
What is the SMILES notation for aniline;3-(2-methoxyethoxy)propan-1-amine;4-N-(3-methoxypropyl)benzene-1,4-diamine?
The canonical SMILES for aniline;3-(2-methoxyethoxy)propan-1-amine;4-N-(3-methoxypropyl)benzene-1,4-diamine is COCCCNc1ccc(N)cc1.COCCOCCCN.Nc1ccccc1.
What is the InChIKey of aniline;3-(2-methoxyethoxy)propan-1-amine;4-N-(3-methoxypropyl)benzene-1,4-diamine?
The InChIKey is DYSUYEZDLJWLOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O.C6H15NO2.C6H7N/c1-13-8-2-7-12-10-5-3-9(11)4-6-10;1-8-5-6-9-4-2-3-7;7-6-4-2-1-3-5-6/h3-6,12H,2,7-8,11H2,1H3;2-7H2,1H3;1-5H,7H2.
What are the key properties of aniline;3-(2-methoxyethoxy)propan-1-amine;4-N-(3-methoxypropyl)benzene-1,4-diamine?
aniline;3-(2-methoxyethoxy)propan-1-amine;4-N-(3-methoxypropyl)benzene-1,4-diamine has a molecular weight of 406.57 g/mol, XLogP of 2.98, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;3-(2-methoxyethoxy)propan-1-amine;4-N-(3-methoxypropyl)benzene-1,4-diamine is sourced from PubChem (CID 154679408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).