(1S)-1-(4-amino-3,5-diethylphenyl)ethane-1,2-diamine

C12H21N3 — CID 66517168

IUPAC(1S)-1-(4-amino-3,5-diethylphenyl)ethane-1,2-diamine
SMILESCCc1cc([C@H](N)CN)cc(CC)c1N
InChIInChI=1S/C12H21N3/c1-3-8-5-10(11(14)7-13)6-9(4-2)12(8)15/h5-6,11H,3-4,7,13-15H2,1-2H3/t11-/m1/s1
InChIKeyZCKKCVRECVOBKT-LLVKDONJSA-N
MW207.32 g/mol
LogP1.35
Rot. Bonds4

About (1S)-1-(4-amino-3,5-diethylphenyl)ethane-1,2-diamine

(1S)-1-(4-amino-3,5-diethylphenyl)ethane-1,2-diamine (PubChem CID 66517168) has the molecular formula C12H21N3 and a molecular weight of 207.32 g/mol. Its IUPAC name is (1S)-1-(4-amino-3,5-diethylphenyl)ethane-1,2-diamine.

Molecular Properties

Compound Name(1S)-1-(4-amino-3,5-diethylphenyl)ethane-1,2-diamine
PubChem CID66517168
Molecular FormulaC12H21N3
Molecular Weight207.32 g/mol
Exact Mass207.17
IUPAC Name(1S)-1-(4-amino-3,5-diethylphenyl)ethane-1,2-diamine
SMILESCCc1cc([C@H](N)CN)cc(CC)c1N
InChIInChI=1S/C12H21N3/c1-3-8-5-10(11(14)7-13)6-9(4-2)12(8)15/h5-6,11H,3-4,7,13-15H2,1-2H3/t11-/m1/s1
InChIKeyZCKKCVRECVOBKT-LLVKDONJSA-N
XLogP1.35
TPSA78.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-amino-3,5-diethylphenyl)ethane-1,2-diamine?
The IUPAC name of (1S)-1-(4-amino-3,5-diethylphenyl)ethane-1,2-diamine (CID 66517168) is (1S)-1-(4-amino-3,5-diethylphenyl)ethane-1,2-diamine.
What is the SMILES notation for (1S)-1-(4-amino-3,5-diethylphenyl)ethane-1,2-diamine?
The canonical SMILES for (1S)-1-(4-amino-3,5-diethylphenyl)ethane-1,2-diamine is CCc1cc([C@H](N)CN)cc(CC)c1N.
What is the InChIKey of (1S)-1-(4-amino-3,5-diethylphenyl)ethane-1,2-diamine?
The InChIKey is ZCKKCVRECVOBKT-LLVKDONJSA-N. The full InChI is InChI=1S/C12H21N3/c1-3-8-5-10(11(14)7-13)6-9(4-2)12(8)15/h5-6,11H,3-4,7,13-15H2,1-2H3/t11-/m1/s1.
What are the key properties of (1S)-1-(4-amino-3,5-diethylphenyl)ethane-1,2-diamine?
(1S)-1-(4-amino-3,5-diethylphenyl)ethane-1,2-diamine has a molecular weight of 207.32 g/mol, XLogP of 1.35, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-amino-3,5-diethylphenyl)ethane-1,2-diamine is sourced from PubChem (CID 66517168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).