4-propoxybenzene-1,3-diamine

C18H28N4O2 — CID 69462115

IUPAC4-propoxybenzene-1,3-diamine
SMILESCCCOc1ccc(N)cc1N.CCCOc1ccc(N)cc1N
InChIInChI=1S/2C9H14N2O/c2*1-2-5-12-9-4-3-7(10)6-8(9)11/h2*3-4,6H,2,5,10-11H2,1H3
InChIKeyXNIBHZVPWDAKMJ-UHFFFAOYSA-N
MW332.45 g/mol
LogP3.28
Rot. Bonds6

About 4-propoxybenzene-1,3-diamine

4-propoxybenzene-1,3-diamine (PubChem CID 69462115) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 4-propoxybenzene-1,3-diamine.

Molecular Properties

Compound Name4-propoxybenzene-1,3-diamine
PubChem CID69462115
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Name4-propoxybenzene-1,3-diamine
SMILESCCCOc1ccc(N)cc1N.CCCOc1ccc(N)cc1N
InChIInChI=1S/2C9H14N2O/c2*1-2-5-12-9-4-3-7(10)6-8(9)11/h2*3-4,6H,2,5,10-11H2,1H3
InChIKeyXNIBHZVPWDAKMJ-UHFFFAOYSA-N
XLogP3.28
TPSA122.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 53.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(2,4-diaminophenoxy)propoxy]benzene-1,3-diamine
CID 159131226
4-[(2,4-diaminophenoxy)methoxy]benzene-1,3-diamine
CID 15801088
azane;2-(2,4-diaminophenoxy)ethanol;dihydrochloride
CID 175517081
4-(3,4-dipropoxyphenyl)aniline
CID 61026286
4-[3-(2,4-diaminophenoxy)-2-methylpropoxy]benzene-1,3-diamine
CID 20551654
4-[3-(2,4-diaminophenoxy)propoxy]benzene-1,3-diamine;2-methylbenzene-1,3-diol
CID 70265789
4-[6-(2,4-diaminophenoxy)-5-methylhexoxy]benzene-1,3-diamine
CID 20551659
methyl 3-amino-4-propoxybenzoate
CID 43380309
2-(2,4-diaminophenoxy)ethanesulfonic acid
CID 88685601
4-[(3,5-didodecoxyphenyl)methoxy]benzene-1,3-diamine
CID 58788083
5-[2-(ethylamino)ethyl]-2-propoxyaniline
CID 82257618
2-[(2,4-diaminophenoxy)methyl]benzene-1,4-diamine
CID 57055937

Frequently Asked Questions

What is the IUPAC name of 4-propoxybenzene-1,3-diamine?
The IUPAC name of 4-propoxybenzene-1,3-diamine (CID 69462115) is 4-propoxybenzene-1,3-diamine.
What is the SMILES notation for 4-propoxybenzene-1,3-diamine?
The canonical SMILES for 4-propoxybenzene-1,3-diamine is CCCOc1ccc(N)cc1N.CCCOc1ccc(N)cc1N.
What is the InChIKey of 4-propoxybenzene-1,3-diamine?
The InChIKey is XNIBHZVPWDAKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H14N2O/c2*1-2-5-12-9-4-3-7(10)6-8(9)11/h2*3-4,6H,2,5,10-11H2,1H3.
What are the key properties of 4-propoxybenzene-1,3-diamine?
4-propoxybenzene-1,3-diamine has a molecular weight of 332.45 g/mol, XLogP of 3.28, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propoxybenzene-1,3-diamine is sourced from PubChem (CID 69462115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).