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

C13H20N2 — CID 28720719

IUPAC4-[[(3S)-3-methylpiperidin-1-yl]methyl]aniline
SMILESC[C@H]1CCCN(Cc2ccc(N)cc2)C1
InChIInChI=1S/C13H20N2/c1-11-3-2-8-15(9-11)10-12-4-6-13(14)7-5-12/h4-7,11H,2-3,8-10,14H2,1H3/t11-/m0/s1
InChIKeySGENRNIJCPZVRA-NSHDSACASA-N
MW204.32 g/mol
LogP2.50
Rot. Bonds2

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

4-[[(3S)-3-methylpiperidin-1-yl]methyl]aniline (PubChem CID 28720719) has the molecular formula C13H20N2 and a molecular weight of 204.32 g/mol. Its IUPAC name is 4-[[(3S)-3-methylpiperidin-1-yl]methyl]aniline.

Molecular Properties

Compound Name4-[[(3S)-3-methylpiperidin-1-yl]methyl]aniline
PubChem CID28720719
Molecular FormulaC13H20N2
Molecular Weight204.32 g/mol
Exact Mass204.16
IUPAC Name4-[[(3S)-3-methylpiperidin-1-yl]methyl]aniline
SMILESC[C@H]1CCCN(Cc2ccc(N)cc2)C1
InChIInChI=1S/C13H20N2/c1-11-3-2-8-15(9-11)10-12-4-6-13(14)7-5-12/h4-7,11H,2-3,8-10,14H2,1H3/t11-/m0/s1
InChIKeySGENRNIJCPZVRA-NSHDSACASA-N
XLogP2.50
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.32
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-methyl-1-[(4-methylphenyl)methyl]piperidine
CID 51531591
3-methyl-1-[(4-propan-2-ylphenyl)methyl]piperidine
CID 58659547
(3R)-1-[(4-fluorophenyl)methyl]-3-methylpiperidine
CID 51531587
1-benzyl-3-methylpiperidine
CID 2794856
(3S)-1-[(4-tert-butylphenyl)methyl]-3-methylpiperidine
CID 158164357
4-[(3-methylpiperidin-1-yl)methyl]pyridine
CID 121401070
4-[[(3R)-3-methylpiperidin-1-yl]methyl]benzaldehyde
CID 97294025
4-[[(3S)-3-methylpiperidin-1-yl]methyl]benzaldehyde
CID 97294026
2-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]acetonitrile
CID 82135670
1-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]ethanone
CID 142372799
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)aniline
CID 63149912
3-[[4-[(3-methylpiperidin-1-yl)methyl]anilino]methyl]aniline
CID 83960991

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-3-methylpiperidin-1-yl]methyl]aniline?
The IUPAC name of 4-[[(3S)-3-methylpiperidin-1-yl]methyl]aniline (CID 28720719) is 4-[[(3S)-3-methylpiperidin-1-yl]methyl]aniline.
What is the SMILES notation for 4-[[(3S)-3-methylpiperidin-1-yl]methyl]aniline?
The canonical SMILES for 4-[[(3S)-3-methylpiperidin-1-yl]methyl]aniline is C[C@H]1CCCN(Cc2ccc(N)cc2)C1.
What is the InChIKey of 4-[[(3S)-3-methylpiperidin-1-yl]methyl]aniline?
The InChIKey is SGENRNIJCPZVRA-NSHDSACASA-N. The full InChI is InChI=1S/C13H20N2/c1-11-3-2-8-15(9-11)10-12-4-6-13(14)7-5-12/h4-7,11H,2-3,8-10,14H2,1H3/t11-/m0/s1.
What are the key properties of 4-[[(3S)-3-methylpiperidin-1-yl]methyl]aniline?
4-[[(3S)-3-methylpiperidin-1-yl]methyl]aniline has a molecular weight of 204.32 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-3-methylpiperidin-1-yl]methyl]aniline is sourced from PubChem (CID 28720719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).