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

C13H21N3 — CID 66517550

IUPAC(1S)-1-(2-methyl-4-pyrrolidin-1-ylphenyl)ethane-1,2-diamine
SMILESCc1cc(N2CCCC2)ccc1[C@H](N)CN
InChIInChI=1S/C13H21N3/c1-10-8-11(16-6-2-3-7-16)4-5-12(10)13(15)9-14/h4-5,8,13H,2-3,6-7,9,14-15H2,1H3/t13-/m1/s1
InChIKeyOXRRBAPKRIAIQB-CYBMUJFWSA-N
MW219.33 g/mol
LogP1.55
Rot. Bonds3

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

(1S)-1-(2-methyl-4-pyrrolidin-1-ylphenyl)ethane-1,2-diamine (PubChem CID 66517550) has the molecular formula C13H21N3 and a molecular weight of 219.33 g/mol. Its IUPAC name is (1S)-1-(2-methyl-4-pyrrolidin-1-ylphenyl)ethane-1,2-diamine.

Molecular Properties

Compound Name(1S)-1-(2-methyl-4-pyrrolidin-1-ylphenyl)ethane-1,2-diamine
PubChem CID66517550
Molecular FormulaC13H21N3
Molecular Weight219.33 g/mol
Exact Mass219.17
IUPAC Name(1S)-1-(2-methyl-4-pyrrolidin-1-ylphenyl)ethane-1,2-diamine
SMILESCc1cc(N2CCCC2)ccc1[C@H](N)CN
InChIInChI=1S/C13H21N3/c1-10-8-11(16-6-2-3-7-16)4-5-12(10)13(15)9-14/h4-5,8,13H,2-3,6-7,9,14-15H2,1H3/t13-/m1/s1
InChIKeyOXRRBAPKRIAIQB-CYBMUJFWSA-N
XLogP1.55
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 51.55
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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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-methyl-4-pyrrolidin-1-ylphenyl)ethane-1,2-diamine?
The IUPAC name of (1S)-1-(2-methyl-4-pyrrolidin-1-ylphenyl)ethane-1,2-diamine (CID 66517550) is (1S)-1-(2-methyl-4-pyrrolidin-1-ylphenyl)ethane-1,2-diamine.
What is the SMILES notation for (1S)-1-(2-methyl-4-pyrrolidin-1-ylphenyl)ethane-1,2-diamine?
The canonical SMILES for (1S)-1-(2-methyl-4-pyrrolidin-1-ylphenyl)ethane-1,2-diamine is Cc1cc(N2CCCC2)ccc1[C@H](N)CN.
What is the InChIKey of (1S)-1-(2-methyl-4-pyrrolidin-1-ylphenyl)ethane-1,2-diamine?
The InChIKey is OXRRBAPKRIAIQB-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H21N3/c1-10-8-11(16-6-2-3-7-16)4-5-12(10)13(15)9-14/h4-5,8,13H,2-3,6-7,9,14-15H2,1H3/t13-/m1/s1.
What are the key properties of (1S)-1-(2-methyl-4-pyrrolidin-1-ylphenyl)ethane-1,2-diamine?
(1S)-1-(2-methyl-4-pyrrolidin-1-ylphenyl)ethane-1,2-diamine has a molecular weight of 219.33 g/mol, XLogP of 1.55, 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-pyrrolidin-1-ylphenyl)ethane-1,2-diamine is sourced from PubChem (CID 66517550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).