amino-[3-(propan-2-ylamino)phenyl]methanol;(2S)-1-formylpyrrolidine-2-carboxamide

C16H26N4O3 — CID 143675560

IUPACamino-[3-(propan-2-ylamino)phenyl]methanol;(2S)-1-formylpyrrolidine-2-carboxamide
SMILESCC(C)Nc1cccc(C(N)O)c1.NC(=O)[C@@H]1CCCN1C=O
InChIInChI=1S/C10H16N2O.C6H10N2O2/c1-7(2)12-9-5-3-4-8(6-9)10(11)13;7-6(10)5-2-1-3-8(5)4-9/h3-7,10,12-13H,11H2,1-2H3;4-5H,1-3H2,(H2,7,10)/t;5-/m.0/s1
InChIKeyNJHSPMPODHHIDM-ZSCHJXSPSA-N
MW322.41 g/mol
LogP0.55
Rot. Bonds5

About amino-[3-(propan-2-ylamino)phenyl]methanol;(2S)-1-formylpyrrolidine-2-carboxamide

amino-[3-(propan-2-ylamino)phenyl]methanol;(2S)-1-formylpyrrolidine-2-carboxamide (PubChem CID 143675560) has the molecular formula C16H26N4O3 and a molecular weight of 322.41 g/mol. Its IUPAC name is amino-[3-(propan-2-ylamino)phenyl]methanol;(2S)-1-formylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Nameamino-[3-(propan-2-ylamino)phenyl]methanol;(2S)-1-formylpyrrolidine-2-carboxamide
PubChem CID143675560
Molecular FormulaC16H26N4O3
Molecular Weight322.41 g/mol
Exact Mass322.20
IUPAC Nameamino-[3-(propan-2-ylamino)phenyl]methanol;(2S)-1-formylpyrrolidine-2-carboxamide
SMILESCC(C)Nc1cccc(C(N)O)c1.NC(=O)[C@@H]1CCCN1C=O
InChIInChI=1S/C10H16N2O.C6H10N2O2/c1-7(2)12-9-5-3-4-8(6-9)10(11)13;7-6(10)5-2-1-3-8(5)4-9/h3-7,10,12-13H,11H2,1-2H3;4-5H,1-3H2,(H2,7,10)/t;5-/m.0/s1
InChIKeyNJHSPMPODHHIDM-ZSCHJXSPSA-N
XLogP0.55
TPSA121.68 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 50.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of amino-[3-(propan-2-ylamino)phenyl]methanol;(2S)-1-formylpyrrolidine-2-carboxamide?
The IUPAC name of amino-[3-(propan-2-ylamino)phenyl]methanol;(2S)-1-formylpyrrolidine-2-carboxamide (CID 143675560) is amino-[3-(propan-2-ylamino)phenyl]methanol;(2S)-1-formylpyrrolidine-2-carboxamide.
What is the SMILES notation for amino-[3-(propan-2-ylamino)phenyl]methanol;(2S)-1-formylpyrrolidine-2-carboxamide?
The canonical SMILES for amino-[3-(propan-2-ylamino)phenyl]methanol;(2S)-1-formylpyrrolidine-2-carboxamide is CC(C)Nc1cccc(C(N)O)c1.NC(=O)[C@@H]1CCCN1C=O.
What is the InChIKey of amino-[3-(propan-2-ylamino)phenyl]methanol;(2S)-1-formylpyrrolidine-2-carboxamide?
The InChIKey is NJHSPMPODHHIDM-ZSCHJXSPSA-N. The full InChI is InChI=1S/C10H16N2O.C6H10N2O2/c1-7(2)12-9-5-3-4-8(6-9)10(11)13;7-6(10)5-2-1-3-8(5)4-9/h3-7,10,12-13H,11H2,1-2H3;4-5H,1-3H2,(H2,7,10)/t;5-/m.0/s1.
What are the key properties of amino-[3-(propan-2-ylamino)phenyl]methanol;(2S)-1-formylpyrrolidine-2-carboxamide?
amino-[3-(propan-2-ylamino)phenyl]methanol;(2S)-1-formylpyrrolidine-2-carboxamide has a molecular weight of 322.41 g/mol, XLogP of 0.55, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for amino-[3-(propan-2-ylamino)phenyl]methanol;(2S)-1-formylpyrrolidine-2-carboxamide is sourced from PubChem (CID 143675560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).