3-[5-[[1-(aminomethyl)cyclopropyl]methoxy]-3-pyridinyl]aniline;trihydrochloride

C16H22Cl3N3O — CID 68779485

IUPAC3-[5-[[1-(aminomethyl)cyclopropyl]methoxy]-3-pyridinyl]aniline;trihydrochloride
SMILESCl.Cl.Cl.NCC1(COc2cncc(-c3cccc(N)c3)c2)CC1
InChIInChI=1S/C16H19N3O.3ClH/c17-10-16(4-5-16)11-20-15-7-13(8-19-9-15)12-2-1-3-14(18)6-12;;;/h1-3,6-9H,4-5,10-11,17-18H2;3*1H
InChIKeyFEBBMISIFNZJMY-UHFFFAOYSA-N
MW378.73 g/mol
LogP3.71
Rot. Bonds5

About 3-[5-[[1-(aminomethyl)cyclopropyl]methoxy]-3-pyridinyl]aniline;trihydrochloride

3-[5-[[1-(aminomethyl)cyclopropyl]methoxy]-3-pyridinyl]aniline;trihydrochloride (PubChem CID 68779485) has the molecular formula C16H22Cl3N3O and a molecular weight of 378.73 g/mol. Its IUPAC name is 3-[5-[[1-(aminomethyl)cyclopropyl]methoxy]-3-pyridinyl]aniline;trihydrochloride.

Molecular Properties

Compound Name3-[5-[[1-(aminomethyl)cyclopropyl]methoxy]-3-pyridinyl]aniline;trihydrochloride
PubChem CID68779485
Molecular FormulaC16H22Cl3N3O
Molecular Weight378.73 g/mol
Exact Mass377.08
IUPAC Name3-[5-[[1-(aminomethyl)cyclopropyl]methoxy]-3-pyridinyl]aniline;trihydrochloride
SMILESCl.Cl.Cl.NCC1(COc2cncc(-c3cccc(N)c3)c2)CC1
InChIInChI=1S/C16H19N3O.3ClH/c17-10-16(4-5-16)11-20-15-7-13(8-19-9-15)12-2-1-3-14(18)6-12;;;/h1-3,6-9H,4-5,10-11,17-18H2;3*1H
InChIKeyFEBBMISIFNZJMY-UHFFFAOYSA-N
XLogP3.71
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.73
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[1-(aminomethyl)cyclopropyl]methoxy]-3-pyridinyl]aniline;trihydrochloride?
The IUPAC name of 3-[5-[[1-(aminomethyl)cyclopropyl]methoxy]-3-pyridinyl]aniline;trihydrochloride (CID 68779485) is 3-[5-[[1-(aminomethyl)cyclopropyl]methoxy]-3-pyridinyl]aniline;trihydrochloride.
What is the SMILES notation for 3-[5-[[1-(aminomethyl)cyclopropyl]methoxy]-3-pyridinyl]aniline;trihydrochloride?
The canonical SMILES for 3-[5-[[1-(aminomethyl)cyclopropyl]methoxy]-3-pyridinyl]aniline;trihydrochloride is Cl.Cl.Cl.NCC1(COc2cncc(-c3cccc(N)c3)c2)CC1.
What is the InChIKey of 3-[5-[[1-(aminomethyl)cyclopropyl]methoxy]-3-pyridinyl]aniline;trihydrochloride?
The InChIKey is FEBBMISIFNZJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O.3ClH/c17-10-16(4-5-16)11-20-15-7-13(8-19-9-15)12-2-1-3-14(18)6-12;;;/h1-3,6-9H,4-5,10-11,17-18H2;3*1H.
What are the key properties of 3-[5-[[1-(aminomethyl)cyclopropyl]methoxy]-3-pyridinyl]aniline;trihydrochloride?
3-[5-[[1-(aminomethyl)cyclopropyl]methoxy]-3-pyridinyl]aniline;trihydrochloride has a molecular weight of 378.73 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[1-(aminomethyl)cyclopropyl]methoxy]-3-pyridinyl]aniline;trihydrochloride is sourced from PubChem (CID 68779485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).