(1S)-1-(2-methyl-4-piperidin-1-ylphenyl)ethane-1,2-diamine

C14H23N3 — CID 66518007

IUPAC(1S)-1-(2-methyl-4-piperidin-1-ylphenyl)ethane-1,2-diamine
SMILESCc1cc(N2CCCCC2)ccc1[C@H](N)CN
InChIInChI=1S/C14H23N3/c1-11-9-12(17-7-3-2-4-8-17)5-6-13(11)14(16)10-15/h5-6,9,14H,2-4,7-8,10,15-16H2,1H3/t14-/m1/s1
InChIKeyFXWDTSMBJYHCCD-CQSZACIVSA-N
MW233.36 g/mol
LogP1.94
Rot. Bonds3

About (1S)-1-(2-methyl-4-piperidin-1-ylphenyl)ethane-1,2-diamine

(1S)-1-(2-methyl-4-piperidin-1-ylphenyl)ethane-1,2-diamine (PubChem CID 66518007) has the molecular formula C14H23N3 and a molecular weight of 233.36 g/mol. Its IUPAC name is (1S)-1-(2-methyl-4-piperidin-1-ylphenyl)ethane-1,2-diamine.

Molecular Properties

Compound Name(1S)-1-(2-methyl-4-piperidin-1-ylphenyl)ethane-1,2-diamine
PubChem CID66518007
Molecular FormulaC14H23N3
Molecular Weight233.36 g/mol
Exact Mass233.19
IUPAC Name(1S)-1-(2-methyl-4-piperidin-1-ylphenyl)ethane-1,2-diamine
SMILESCc1cc(N2CCCCC2)ccc1[C@H](N)CN
InChIInChI=1S/C14H23N3/c1-11-9-12(17-7-3-2-4-8-17)5-6-13(11)14(16)10-15/h5-6,9,14H,2-4,7-8,10,15-16H2,1H3/t14-/m1/s1
InChIKeyFXWDTSMBJYHCCD-CQSZACIVSA-N
XLogP1.94
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.36
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-(2-methyl-4-pyrrolidin-1-ylphenyl)ethane-1,2-diamine
CID 66517550
(2R)-2-amino-2-(2-methyl-4-pyrrolidin-1-ylphenyl)ethanol
CID 66514395
2-methyl-4-pyrrolidin-1-ylaniline;dihydrochloride
CID 47002820
[4-(azocan-1-yl)-2-fluorophenyl]methanamine
CID 115366666
[4-(azepan-1-yl)-2-methylphenyl]methanol
CID 62136548
(2S)-2-amino-2-(2-ethoxy-4-piperidin-1-ylphenyl)ethanol
CID 66515895
(2S)-2-amino-2-(2-chloro-4-pyrrolidin-1-ylphenyl)ethanol
CID 66515532
2-methyl-4-pyrrolidin-1-ylphenol;hydrobromide
CID 154577359
1-(4-ethynyl-3-methylphenyl)piperidine
CID 169489218
(1R)-1-(4-piperidin-1-ylphenyl)propan-1-amine
CID 103694418
1-(2,4-dimethylphenyl)-2-pyrrolidin-1-ylethanamine
CID 16643538
methyl 2-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-phenylacetate
CID 134954112

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-methyl-4-piperidin-1-ylphenyl)ethane-1,2-diamine?
The IUPAC name of (1S)-1-(2-methyl-4-piperidin-1-ylphenyl)ethane-1,2-diamine (CID 66518007) is (1S)-1-(2-methyl-4-piperidin-1-ylphenyl)ethane-1,2-diamine.
What is the SMILES notation for (1S)-1-(2-methyl-4-piperidin-1-ylphenyl)ethane-1,2-diamine?
The canonical SMILES for (1S)-1-(2-methyl-4-piperidin-1-ylphenyl)ethane-1,2-diamine is Cc1cc(N2CCCCC2)ccc1[C@H](N)CN.
What is the InChIKey of (1S)-1-(2-methyl-4-piperidin-1-ylphenyl)ethane-1,2-diamine?
The InChIKey is FXWDTSMBJYHCCD-CQSZACIVSA-N. The full InChI is InChI=1S/C14H23N3/c1-11-9-12(17-7-3-2-4-8-17)5-6-13(11)14(16)10-15/h5-6,9,14H,2-4,7-8,10,15-16H2,1H3/t14-/m1/s1.
What are the key properties of (1S)-1-(2-methyl-4-piperidin-1-ylphenyl)ethane-1,2-diamine?
(1S)-1-(2-methyl-4-piperidin-1-ylphenyl)ethane-1,2-diamine has a molecular weight of 233.36 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-methyl-4-piperidin-1-ylphenyl)ethane-1,2-diamine is sourced from PubChem (CID 66518007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).