[3-amino-4-(oxolan-2-ylmethylamino)phenyl]-pyrrolidin-1-ylmethanone

C16H23N3O2 — CID 133164871

IUPAC[3-amino-4-(oxolan-2-ylmethylamino)phenyl]-pyrrolidin-1-ylmethanone
SMILESNc1cc(C(=O)N2CCCC2)ccc1NCC1CCCO1
InChIInChI=1S/C16H23N3O2/c17-14-10-12(16(20)19-7-1-2-8-19)5-6-15(14)18-11-13-4-3-9-21-13/h5-6,10,13,18H,1-4,7-9,11,17H2
InChIKeyZRQHOIQZVCHDON-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.10
Rot. Bonds4

About [3-amino-4-(oxolan-2-ylmethylamino)phenyl]-pyrrolidin-1-ylmethanone

[3-amino-4-(oxolan-2-ylmethylamino)phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 133164871) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is [3-amino-4-(oxolan-2-ylmethylamino)phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[3-amino-4-(oxolan-2-ylmethylamino)phenyl]-pyrrolidin-1-ylmethanone
PubChem CID133164871
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name[3-amino-4-(oxolan-2-ylmethylamino)phenyl]-pyrrolidin-1-ylmethanone
SMILESNc1cc(C(=O)N2CCCC2)ccc1NCC1CCCO1
InChIInChI=1S/C16H23N3O2/c17-14-10-12(16(20)19-7-1-2-8-19)5-6-15(14)18-11-13-4-3-9-21-13/h5-6,10,13,18H,1-4,7-9,11,17H2
InChIKeyZRQHOIQZVCHDON-UHFFFAOYSA-N
XLogP2.10
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-amino-4-[[(2S)-oxolan-2-yl]methylamino]phenyl]-pyrrolidin-1-ylmethanone
CID 100623135
3-amino-4-(oxan-2-ylmethylamino)benzoic acid
CID 55013425
[5-amino-2-(oxolan-2-ylmethylamino)phenyl]-pyrrolidin-1-ylmethanone
CID 133167182
3-amino-N-cyclopropyl-4-(oxolan-2-ylmethylamino)benzamide
CID 133164866
[3-amino-4-(3-methylbutylamino)phenyl]-pyrrolidin-1-ylmethanone
CID 100635404
4-morpholin-4-ylsulfonyl-1-N-(oxolan-2-ylmethyl)benzene-1,2-diamine
CID 4991638
3-chloro-4-(oxolan-2-ylmethylamino)benzoic acid
CID 63087283
3-bromo-4-(oxolan-2-ylmethylamino)benzoic acid
CID 82800763
[3-amino-4-(methylamino)phenyl]-piperidin-1-ylmethanone
CID 154253813
4-amino-N-methyl-3-(oxolan-2-ylmethylamino)benzamide
CID 63356726
2-N-(oxolan-2-ylmethyl)benzene-1,2-diamine
CID 43115525
1-[2-methoxy-5-(pyrrolidine-1-carbonyl)phenyl]-3-(oxolan-2-ylmethyl)urea
CID 71883148

Frequently Asked Questions

What is the IUPAC name of [3-amino-4-(oxolan-2-ylmethylamino)phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [3-amino-4-(oxolan-2-ylmethylamino)phenyl]-pyrrolidin-1-ylmethanone (CID 133164871) is [3-amino-4-(oxolan-2-ylmethylamino)phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [3-amino-4-(oxolan-2-ylmethylamino)phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [3-amino-4-(oxolan-2-ylmethylamino)phenyl]-pyrrolidin-1-ylmethanone is Nc1cc(C(=O)N2CCCC2)ccc1NCC1CCCO1.
What is the InChIKey of [3-amino-4-(oxolan-2-ylmethylamino)phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is ZRQHOIQZVCHDON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c17-14-10-12(16(20)19-7-1-2-8-19)5-6-15(14)18-11-13-4-3-9-21-13/h5-6,10,13,18H,1-4,7-9,11,17H2.
What are the key properties of [3-amino-4-(oxolan-2-ylmethylamino)phenyl]-pyrrolidin-1-ylmethanone?
[3-amino-4-(oxolan-2-ylmethylamino)phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 289.38 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-4-(oxolan-2-ylmethylamino)phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 133164871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).