2-propoxy-4-N-(3-pyrrolidin-1-ylpropyl)benzene-1,4-diamine

C16H27N3O — CID 63677568

IUPAC2-propoxy-4-N-(3-pyrrolidin-1-ylpropyl)benzene-1,4-diamine
SMILESCCCOc1cc(NCCCN2CCCC2)ccc1N
InChIInChI=1S/C16H27N3O/c1-2-12-20-16-13-14(6-7-15(16)17)18-8-5-11-19-9-3-4-10-19/h6-7,13,18H,2-5,8-12,17H2,1H3
InChIKeyWMBTVLDXKXJOMA-UHFFFAOYSA-N
MW277.41 g/mol
LogP2.96
Rot. Bonds8

About 2-propoxy-4-N-(3-pyrrolidin-1-ylpropyl)benzene-1,4-diamine

2-propoxy-4-N-(3-pyrrolidin-1-ylpropyl)benzene-1,4-diamine (PubChem CID 63677568) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 2-propoxy-4-N-(3-pyrrolidin-1-ylpropyl)benzene-1,4-diamine.

Molecular Properties

Compound Name2-propoxy-4-N-(3-pyrrolidin-1-ylpropyl)benzene-1,4-diamine
PubChem CID63677568
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name2-propoxy-4-N-(3-pyrrolidin-1-ylpropyl)benzene-1,4-diamine
SMILESCCCOc1cc(NCCCN2CCCC2)ccc1N
InChIInChI=1S/C16H27N3O/c1-2-12-20-16-13-14(6-7-15(16)17)18-8-5-11-19-9-3-4-10-19/h6-7,13,18H,2-5,8-12,17H2,1H3
InChIKeyWMBTVLDXKXJOMA-UHFFFAOYSA-N
XLogP2.96
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-N-[2-(azepan-1-yl)ethyl]-2-propoxybenzene-1,4-diamine
CID 63669842
N-[3-(4-amino-3-propoxyanilino)propyl]methanesulfonamide
CID 106333876
4-(4-amino-3-propoxyanilino)butanamide
CID 63671493
4-(4-amino-3-propoxyanilino)butan-2-ol
CID 64928452
3,4-dimethoxy-N-(3-piperidin-1-ylpropyl)aniline
CID 82093802
4-N-(2-methylsulfanylethyl)-2-propoxybenzene-1,4-diamine
CID 63983761
2-(3-methoxypropoxy)-4-N-propylbenzene-1,4-diamine
CID 89075678
4-N-[2-(cyclopenten-1-yl)ethyl]-2-propoxybenzene-1,4-diamine
CID 106166400
methyl 3-(4-amino-3-propoxyanilino)propanoate
CID 55232749
4-[2-(4-amino-3-propoxyanilino)ethyl]phenol
CID 63671834
N-butyl-3,4-dipropoxyaniline
CID 83961551
4-N-[(4-methylcyclohexyl)methyl]-2-propoxybenzene-1,4-diamine
CID 63676721

Frequently Asked Questions

What is the IUPAC name of 2-propoxy-4-N-(3-pyrrolidin-1-ylpropyl)benzene-1,4-diamine?
The IUPAC name of 2-propoxy-4-N-(3-pyrrolidin-1-ylpropyl)benzene-1,4-diamine (CID 63677568) is 2-propoxy-4-N-(3-pyrrolidin-1-ylpropyl)benzene-1,4-diamine.
What is the SMILES notation for 2-propoxy-4-N-(3-pyrrolidin-1-ylpropyl)benzene-1,4-diamine?
The canonical SMILES for 2-propoxy-4-N-(3-pyrrolidin-1-ylpropyl)benzene-1,4-diamine is CCCOc1cc(NCCCN2CCCC2)ccc1N.
What is the InChIKey of 2-propoxy-4-N-(3-pyrrolidin-1-ylpropyl)benzene-1,4-diamine?
The InChIKey is WMBTVLDXKXJOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-2-12-20-16-13-14(6-7-15(16)17)18-8-5-11-19-9-3-4-10-19/h6-7,13,18H,2-5,8-12,17H2,1H3.
What are the key properties of 2-propoxy-4-N-(3-pyrrolidin-1-ylpropyl)benzene-1,4-diamine?
2-propoxy-4-N-(3-pyrrolidin-1-ylpropyl)benzene-1,4-diamine has a molecular weight of 277.41 g/mol, XLogP of 2.96, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propoxy-4-N-(3-pyrrolidin-1-ylpropyl)benzene-1,4-diamine is sourced from PubChem (CID 63677568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).