[5-amino-2-(naphthalen-1-ylamino)phenyl]-pyrrolidin-1-ylmethanone

C21H21N3O — CID 100644540

IUPAC[5-amino-2-(naphthalen-1-ylamino)phenyl]-pyrrolidin-1-ylmethanone
SMILESNc1ccc(Nc2cccc3ccccc23)c(C(=O)N2CCCC2)c1
InChIInChI=1S/C21H21N3O/c22-16-10-11-20(18(14-16)21(25)24-12-3-4-13-24)23-19-9-5-7-15-6-1-2-8-17(15)19/h1-2,5-11,14,23H,3-4,12-13,22H2
InChIKeyDCTBTCWDUMBHNK-UHFFFAOYSA-N
MW331.42 g/mol
LogP4.40
Rot. Bonds3

About [5-amino-2-(naphthalen-1-ylamino)phenyl]-pyrrolidin-1-ylmethanone

[5-amino-2-(naphthalen-1-ylamino)phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 100644540) has the molecular formula C21H21N3O and a molecular weight of 331.42 g/mol. Its IUPAC name is [5-amino-2-(naphthalen-1-ylamino)phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[5-amino-2-(naphthalen-1-ylamino)phenyl]-pyrrolidin-1-ylmethanone
PubChem CID100644540
Molecular FormulaC21H21N3O
Molecular Weight331.42 g/mol
Exact Mass331.17
IUPAC Name[5-amino-2-(naphthalen-1-ylamino)phenyl]-pyrrolidin-1-ylmethanone
SMILESNc1ccc(Nc2cccc3ccccc23)c(C(=O)N2CCCC2)c1
InChIInChI=1S/C21H21N3O/c22-16-10-11-20(18(14-16)21(25)24-12-3-4-13-24)23-19-9-5-7-15-6-1-2-8-17(15)19/h1-2,5-11,14,23H,3-4,12-13,22H2
InChIKeyDCTBTCWDUMBHNK-UHFFFAOYSA-N
XLogP4.40
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[5-amino-2-(3-bromoanilino)phenyl]-pyrrolidin-1-ylmethanone
CID 100645780
[5-amino-2-(2,4-dimethylanilino)phenyl]-pyrrolidin-1-ylmethanone
CID 100643229
[5-amino-2-(benzylamino)phenyl]-pyrrolidin-1-ylmethanone
CID 100640718
[5-amino-2-(methylamino)phenyl]-pyrrolidin-1-ylmethanone
CID 100637847
[5-amino-2-(3-methoxyanilino)phenyl]-pyrrolidin-1-ylmethanone
CID 100648504
[5-amino-2-(2-methylpropylamino)phenyl]-pyrrolidin-1-ylmethanone
CID 100638822
(1-aminonaphthalen-2-yl)-pyrrolidin-1-ylmethanone
CID 59534009
[5-amino-2-(hydroxymethyl)phenyl]-piperidin-1-ylmethanone
CID 102538189
[5-amino-2-(oxolan-2-ylmethylamino)phenyl]-pyrrolidin-1-ylmethanone
CID 133167182
(2-anilinophenyl)-(azepan-1-yl)methanone
CID 25352843
(2,4-diaminophenyl)-pyrrolidin-1-ylmethanone
CID 61091444
N-(5-amino-2-methylphenyl)-1-(naphthalene-1-carbonyl)piperidine-4-carboxamide;hydrochloride
CID 120568777

Frequently Asked Questions

What is the IUPAC name of [5-amino-2-(naphthalen-1-ylamino)phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [5-amino-2-(naphthalen-1-ylamino)phenyl]-pyrrolidin-1-ylmethanone (CID 100644540) is [5-amino-2-(naphthalen-1-ylamino)phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [5-amino-2-(naphthalen-1-ylamino)phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [5-amino-2-(naphthalen-1-ylamino)phenyl]-pyrrolidin-1-ylmethanone is Nc1ccc(Nc2cccc3ccccc23)c(C(=O)N2CCCC2)c1.
What is the InChIKey of [5-amino-2-(naphthalen-1-ylamino)phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is DCTBTCWDUMBHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O/c22-16-10-11-20(18(14-16)21(25)24-12-3-4-13-24)23-19-9-5-7-15-6-1-2-8-17(15)19/h1-2,5-11,14,23H,3-4,12-13,22H2.
What are the key properties of [5-amino-2-(naphthalen-1-ylamino)phenyl]-pyrrolidin-1-ylmethanone?
[5-amino-2-(naphthalen-1-ylamino)phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 331.42 g/mol, XLogP of 4.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-2-(naphthalen-1-ylamino)phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 100644540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).