4-(aminomethyl)-N-[2-(3-methoxypropoxy)ethyl]-N-propan-2-ylaniline

C16H28N2O2 — CID 103178083

IUPAC4-(aminomethyl)-N-[2-(3-methoxypropoxy)ethyl]-N-propan-2-ylaniline
SMILESCOCCCOCCN(c1ccc(CN)cc1)C(C)C
InChIInChI=1S/C16H28N2O2/c1-14(2)18(9-12-20-11-4-10-19-3)16-7-5-15(13-17)6-8-16/h5-8,14H,4,9-13,17H2,1-3H3
InChIKeyOKNZNTFJTBBCQK-UHFFFAOYSA-N
MW280.41 g/mol
LogP2.41
Rot. Bonds10

About 4-(aminomethyl)-N-[2-(3-methoxypropoxy)ethyl]-N-propan-2-ylaniline

4-(aminomethyl)-N-[2-(3-methoxypropoxy)ethyl]-N-propan-2-ylaniline (PubChem CID 103178083) has the molecular formula C16H28N2O2 and a molecular weight of 280.41 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[2-(3-methoxypropoxy)ethyl]-N-propan-2-ylaniline.

Molecular Properties

Compound Name4-(aminomethyl)-N-[2-(3-methoxypropoxy)ethyl]-N-propan-2-ylaniline
PubChem CID103178083
Molecular FormulaC16H28N2O2
Molecular Weight280.41 g/mol
Exact Mass280.22
IUPAC Name4-(aminomethyl)-N-[2-(3-methoxypropoxy)ethyl]-N-propan-2-ylaniline
SMILESCOCCCOCCN(c1ccc(CN)cc1)C(C)C
InChIInChI=1S/C16H28N2O2/c1-14(2)18(9-12-20-11-4-10-19-3)16-7-5-15(13-17)6-8-16/h5-8,14H,4,9-13,17H2,1-3H3
InChIKeyOKNZNTFJTBBCQK-UHFFFAOYSA-N
XLogP2.41
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[2-(3-methoxypropoxy)ethyl]-N-propan-2-ylaniline?
The IUPAC name of 4-(aminomethyl)-N-[2-(3-methoxypropoxy)ethyl]-N-propan-2-ylaniline (CID 103178083) is 4-(aminomethyl)-N-[2-(3-methoxypropoxy)ethyl]-N-propan-2-ylaniline.
What is the SMILES notation for 4-(aminomethyl)-N-[2-(3-methoxypropoxy)ethyl]-N-propan-2-ylaniline?
The canonical SMILES for 4-(aminomethyl)-N-[2-(3-methoxypropoxy)ethyl]-N-propan-2-ylaniline is COCCCOCCN(c1ccc(CN)cc1)C(C)C.
What is the InChIKey of 4-(aminomethyl)-N-[2-(3-methoxypropoxy)ethyl]-N-propan-2-ylaniline?
The InChIKey is OKNZNTFJTBBCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2/c1-14(2)18(9-12-20-11-4-10-19-3)16-7-5-15(13-17)6-8-16/h5-8,14H,4,9-13,17H2,1-3H3.
What are the key properties of 4-(aminomethyl)-N-[2-(3-methoxypropoxy)ethyl]-N-propan-2-ylaniline?
4-(aminomethyl)-N-[2-(3-methoxypropoxy)ethyl]-N-propan-2-ylaniline has a molecular weight of 280.41 g/mol, XLogP of 2.41, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[2-(3-methoxypropoxy)ethyl]-N-propan-2-ylaniline is sourced from PubChem (CID 103178083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).