3-[[4-[(3-methylpiperidin-1-yl)methyl]anilino]methyl]aniline

C20H27N3 — CID 83960991

IUPAC3-[[4-[(3-methylpiperidin-1-yl)methyl]anilino]methyl]aniline
SMILESCC1CCCN(Cc2ccc(NCc3cccc(N)c3)cc2)C1
InChIInChI=1S/C20H27N3/c1-16-4-3-11-23(14-16)15-17-7-9-20(10-8-17)22-13-18-5-2-6-19(21)12-18/h2,5-10,12,16,22H,3-4,11,13-15,21H2,1H3
InChIKeyIEPVFGSGVFVKJA-UHFFFAOYSA-N
MW309.46 g/mol
LogP4.11
Rot. Bonds5

About 3-[[4-[(3-methylpiperidin-1-yl)methyl]anilino]methyl]aniline

3-[[4-[(3-methylpiperidin-1-yl)methyl]anilino]methyl]aniline (PubChem CID 83960991) has the molecular formula C20H27N3 and a molecular weight of 309.46 g/mol. Its IUPAC name is 3-[[4-[(3-methylpiperidin-1-yl)methyl]anilino]methyl]aniline.

Molecular Properties

Compound Name3-[[4-[(3-methylpiperidin-1-yl)methyl]anilino]methyl]aniline
PubChem CID83960991
Molecular FormulaC20H27N3
Molecular Weight309.46 g/mol
Exact Mass309.22
IUPAC Name3-[[4-[(3-methylpiperidin-1-yl)methyl]anilino]methyl]aniline
SMILESCC1CCCN(Cc2ccc(NCc3cccc(N)c3)cc2)C1
InChIInChI=1S/C20H27N3/c1-16-4-3-11-23(14-16)15-17-7-9-20(10-8-17)22-13-18-5-2-6-19(21)12-18/h2,5-10,12,16,22H,3-4,11,13-15,21H2,1H3
InChIKeyIEPVFGSGVFVKJA-UHFFFAOYSA-N
XLogP4.11
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.46
LogP ≤ 54.11
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-(cyclopropylmethyl)-4-[(3-methylpiperidin-1-yl)methyl]aniline
CID 83960979
3-amino-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]benzamide;dihydrochloride
CID 119845030
4-[[(3S)-3-methylpiperidin-1-yl]methyl]aniline
CID 28720719
N-methyl-1-[3-[(3-methylpiperidin-1-yl)methyl]phenyl]methanamine
CID 62439444
2-[4-[(3-methylpiperidin-1-yl)methyl]anilino]ethanethiol
CID 83960967
1-benzyl-3-methylpiperidine
CID 2794856
4-[(3-methylpiperidin-1-yl)methyl]-N-(2,2,2-trifluoroethyl)aniline
CID 83960996
N'-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]hexane-1,6-diamine
CID 83960954
3-methyl-1-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]butane-1,2-diamine
CID 83960955
N-[(3-fluorophenyl)methyl]-4-[(4-methylpiperidin-1-yl)methyl]aniline
CID 83960926
(3S)-1-[(4-tert-butylphenyl)methyl]-3-methylpiperidine
CID 158164357
(3R)-3-methyl-1-[(4-methylphenyl)methyl]piperidine
CID 51531591

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(3-methylpiperidin-1-yl)methyl]anilino]methyl]aniline?
The IUPAC name of 3-[[4-[(3-methylpiperidin-1-yl)methyl]anilino]methyl]aniline (CID 83960991) is 3-[[4-[(3-methylpiperidin-1-yl)methyl]anilino]methyl]aniline.
What is the SMILES notation for 3-[[4-[(3-methylpiperidin-1-yl)methyl]anilino]methyl]aniline?
The canonical SMILES for 3-[[4-[(3-methylpiperidin-1-yl)methyl]anilino]methyl]aniline is CC1CCCN(Cc2ccc(NCc3cccc(N)c3)cc2)C1.
What is the InChIKey of 3-[[4-[(3-methylpiperidin-1-yl)methyl]anilino]methyl]aniline?
The InChIKey is IEPVFGSGVFVKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3/c1-16-4-3-11-23(14-16)15-17-7-9-20(10-8-17)22-13-18-5-2-6-19(21)12-18/h2,5-10,12,16,22H,3-4,11,13-15,21H2,1H3.
What are the key properties of 3-[[4-[(3-methylpiperidin-1-yl)methyl]anilino]methyl]aniline?
3-[[4-[(3-methylpiperidin-1-yl)methyl]anilino]methyl]aniline has a molecular weight of 309.46 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(3-methylpiperidin-1-yl)methyl]anilino]methyl]aniline is sourced from PubChem (CID 83960991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).