(3R,4R)-1-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]pyrrolidine-3,4-diamine

C16H27N3O — CID 166310179

IUPAC(3R,4R)-1-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]pyrrolidine-3,4-diamine
SMILESCc1cc(OCCN2C[C@@H](N)[C@H](N)C2)ccc1C(C)C
InChIInChI=1S/C16H27N3O/c1-11(2)14-5-4-13(8-12(14)3)20-7-6-19-9-15(17)16(18)10-19/h4-5,8,11,15-16H,6-7,9-10,17-18H2,1-3H3/t15-,16-/m1/s1
InChIKeyHVLPTWPZBCVTBE-HZPDHXFCSA-N
MW277.41 g/mol
LogP1.47
Rot. Bonds5

About (3R,4R)-1-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]pyrrolidine-3,4-diamine

(3R,4R)-1-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]pyrrolidine-3,4-diamine (PubChem CID 166310179) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is (3R,4R)-1-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]pyrrolidine-3,4-diamine.

Molecular Properties

Compound Name(3R,4R)-1-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]pyrrolidine-3,4-diamine
PubChem CID166310179
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name(3R,4R)-1-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]pyrrolidine-3,4-diamine
SMILESCc1cc(OCCN2C[C@@H](N)[C@H](N)C2)ccc1C(C)C
InChIInChI=1S/C16H27N3O/c1-11(2)14-5-4-13(8-12(14)3)20-7-6-19-9-15(17)16(18)10-19/h4-5,8,11,15-16H,6-7,9-10,17-18H2,1-3H3/t15-,16-/m1/s1
InChIKeyHVLPTWPZBCVTBE-HZPDHXFCSA-N
XLogP1.47
TPSA64.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R,4R)-1-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]pyrrolidine-3,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,6-dimethyl-4-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]morpholine;oxalic acid
CID 2935770
4-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]morpholine
CID 3386987
(3S)-1-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]piperidine-3-carboxylic acid
CID 124682029
3-(3-methyl-4-propan-2-ylphenoxy)propan-1-ol
CID 43509991
[3-methyl-1-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]pyrrolidin-2-yl]methanol
CID 102788406
2,3-bis[2-(3-methyl-4-propan-2-ylphenoxy)ethoxy]-1,4-dioxane
CID 3107301
3-(3-methyl-4-propan-2-ylphenoxy)propanoic acid
CID 16773331
1-[2-(4-ethoxyphenoxy)ethyl]-4-methylpyrrolidin-3-amine
CID 103576954
methyl 2-[2-methyl-4-(2-morpholin-4-ylethoxy)phenyl]propanoate
CID 143419572
N'-methyl-N'-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]ethane-1,2-diamine
CID 62688459
4-[2-(3-methyl-4-propan-2-ylphenoxy)ethoxy]benzenecarbothioamide
CID 22680521
(2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol
CID 42443332

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]pyrrolidine-3,4-diamine?
The IUPAC name of (3R,4R)-1-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]pyrrolidine-3,4-diamine (CID 166310179) is (3R,4R)-1-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]pyrrolidine-3,4-diamine.
What is the SMILES notation for (3R,4R)-1-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]pyrrolidine-3,4-diamine?
The canonical SMILES for (3R,4R)-1-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]pyrrolidine-3,4-diamine is Cc1cc(OCCN2C[C@@H](N)[C@H](N)C2)ccc1C(C)C.
What is the InChIKey of (3R,4R)-1-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]pyrrolidine-3,4-diamine?
The InChIKey is HVLPTWPZBCVTBE-HZPDHXFCSA-N. The full InChI is InChI=1S/C16H27N3O/c1-11(2)14-5-4-13(8-12(14)3)20-7-6-19-9-15(17)16(18)10-19/h4-5,8,11,15-16H,6-7,9-10,17-18H2,1-3H3/t15-,16-/m1/s1.
What are the key properties of (3R,4R)-1-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]pyrrolidine-3,4-diamine?
(3R,4R)-1-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]pyrrolidine-3,4-diamine has a molecular weight of 277.41 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]pyrrolidine-3,4-diamine is sourced from PubChem (CID 166310179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).