4-N-[(4-chlorophenyl)methyl]-2-propoxybenzene-1,4-diamine

C16H19ClN2O — CID 63671606

IUPAC4-N-[(4-chlorophenyl)methyl]-2-propoxybenzene-1,4-diamine
SMILESCCCOc1cc(NCc2ccc(Cl)cc2)ccc1N
InChIInChI=1S/C16H19ClN2O/c1-2-9-20-16-10-14(7-8-15(16)18)19-11-12-3-5-13(17)6-4-12/h3-8,10,19H,2,9,11,18H2,1H3
InChIKeyWGQYKVOXAYZIQX-UHFFFAOYSA-N
MW290.79 g/mol
LogP4.32
Rot. Bonds6

About 4-N-[(4-chlorophenyl)methyl]-2-propoxybenzene-1,4-diamine

4-N-[(4-chlorophenyl)methyl]-2-propoxybenzene-1,4-diamine (PubChem CID 63671606) has the molecular formula C16H19ClN2O and a molecular weight of 290.79 g/mol. Its IUPAC name is 4-N-[(4-chlorophenyl)methyl]-2-propoxybenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[(4-chlorophenyl)methyl]-2-propoxybenzene-1,4-diamine
PubChem CID63671606
Molecular FormulaC16H19ClN2O
Molecular Weight290.79 g/mol
Exact Mass290.12
IUPAC Name4-N-[(4-chlorophenyl)methyl]-2-propoxybenzene-1,4-diamine
SMILESCCCOc1cc(NCc2ccc(Cl)cc2)ccc1N
InChIInChI=1S/C16H19ClN2O/c1-2-9-20-16-10-14(7-8-15(16)18)19-11-12-3-5-13(17)6-4-12/h3-8,10,19H,2,9,11,18H2,1H3
InChIKeyWGQYKVOXAYZIQX-UHFFFAOYSA-N
XLogP4.32
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.79
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-aminophenyl)methyl]-3,4-dipropoxyaniline
CID 83961553
4-N-(5-chloro-2-fluorophenyl)-2-propoxybenzene-1,4-diamine
CID 63671478
4-[2-(4-amino-3-propoxyanilino)ethyl]phenol
CID 63671834
4-N-(3-methylpentan-3-yl)-2-propoxybenzene-1,4-diamine
CID 114174133
4-N-(2-methylsulfanylethyl)-2-propoxybenzene-1,4-diamine
CID 63983761
4-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-propoxybenzene-1,4-diamine
CID 63677781
4-N-[(3-methyl-2-pyridinyl)methyl]-2-propoxybenzene-1,4-diamine
CID 63675740
methyl 2-(4-amino-3-propoxyanilino)acetate
CID 63671618
3-chloro-N-[(4-methylsulfanylphenyl)methyl]-4-propoxyaniline
CID 63450802
4-N-[(4-methyl-3-pyridinyl)methyl]-2-propoxybenzene-1,4-diamine
CID 114954604
4-(4-amino-3-propoxyanilino)butan-2-ol
CID 64928452
4-N-[(4-methylcyclohexyl)methyl]-2-propoxybenzene-1,4-diamine
CID 63676721

Frequently Asked Questions

What is the IUPAC name of 4-N-[(4-chlorophenyl)methyl]-2-propoxybenzene-1,4-diamine?
The IUPAC name of 4-N-[(4-chlorophenyl)methyl]-2-propoxybenzene-1,4-diamine (CID 63671606) is 4-N-[(4-chlorophenyl)methyl]-2-propoxybenzene-1,4-diamine.
What is the SMILES notation for 4-N-[(4-chlorophenyl)methyl]-2-propoxybenzene-1,4-diamine?
The canonical SMILES for 4-N-[(4-chlorophenyl)methyl]-2-propoxybenzene-1,4-diamine is CCCOc1cc(NCc2ccc(Cl)cc2)ccc1N.
What is the InChIKey of 4-N-[(4-chlorophenyl)methyl]-2-propoxybenzene-1,4-diamine?
The InChIKey is WGQYKVOXAYZIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O/c1-2-9-20-16-10-14(7-8-15(16)18)19-11-12-3-5-13(17)6-4-12/h3-8,10,19H,2,9,11,18H2,1H3.
What are the key properties of 4-N-[(4-chlorophenyl)methyl]-2-propoxybenzene-1,4-diamine?
4-N-[(4-chlorophenyl)methyl]-2-propoxybenzene-1,4-diamine has a molecular weight of 290.79 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(4-chlorophenyl)methyl]-2-propoxybenzene-1,4-diamine is sourced from PubChem (CID 63671606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).