3-[4-[1-(methylaminomethyl)cyclopropyl]phenyl]aniline

C17H20N2 — CID 166247322

IUPAC3-[4-[1-(methylaminomethyl)cyclopropyl]phenyl]aniline
SMILESCNCC1(c2ccc(-c3cccc(N)c3)cc2)CC1
InChIInChI=1S/C17H20N2/c1-19-12-17(9-10-17)15-7-5-13(6-8-15)14-3-2-4-16(18)11-14/h2-8,11,19H,9-10,12,18H2,1H3
InChIKeyXQQKTRVPFUTNRV-UHFFFAOYSA-N
MW252.36 g/mol
LogP3.19
Rot. Bonds4

About 3-[4-[1-(methylaminomethyl)cyclopropyl]phenyl]aniline

3-[4-[1-(methylaminomethyl)cyclopropyl]phenyl]aniline (PubChem CID 166247322) has the molecular formula C17H20N2 and a molecular weight of 252.36 g/mol. Its IUPAC name is 3-[4-[1-(methylaminomethyl)cyclopropyl]phenyl]aniline.

Molecular Properties

Compound Name3-[4-[1-(methylaminomethyl)cyclopropyl]phenyl]aniline
PubChem CID166247322
Molecular FormulaC17H20N2
Molecular Weight252.36 g/mol
Exact Mass252.16
IUPAC Name3-[4-[1-(methylaminomethyl)cyclopropyl]phenyl]aniline
SMILESCNCC1(c2ccc(-c3cccc(N)c3)cc2)CC1
InChIInChI=1S/C17H20N2/c1-19-12-17(9-10-17)15-7-5-13(6-8-15)14-3-2-4-16(18)11-14/h2-8,11,19H,9-10,12,18H2,1H3
InChIKeyXQQKTRVPFUTNRV-UHFFFAOYSA-N
XLogP3.19
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[4-[1-(methylaminomethyl)cyclopropyl]phenyl]aniline?
The IUPAC name of 3-[4-[1-(methylaminomethyl)cyclopropyl]phenyl]aniline (CID 166247322) is 3-[4-[1-(methylaminomethyl)cyclopropyl]phenyl]aniline.
What is the SMILES notation for 3-[4-[1-(methylaminomethyl)cyclopropyl]phenyl]aniline?
The canonical SMILES for 3-[4-[1-(methylaminomethyl)cyclopropyl]phenyl]aniline is CNCC1(c2ccc(-c3cccc(N)c3)cc2)CC1.
What is the InChIKey of 3-[4-[1-(methylaminomethyl)cyclopropyl]phenyl]aniline?
The InChIKey is XQQKTRVPFUTNRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2/c1-19-12-17(9-10-17)15-7-5-13(6-8-15)14-3-2-4-16(18)11-14/h2-8,11,19H,9-10,12,18H2,1H3.
What are the key properties of 3-[4-[1-(methylaminomethyl)cyclopropyl]phenyl]aniline?
3-[4-[1-(methylaminomethyl)cyclopropyl]phenyl]aniline has a molecular weight of 252.36 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(methylaminomethyl)cyclopropyl]phenyl]aniline is sourced from PubChem (CID 166247322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).