[1-(4-aminophenyl)cyclopropyl]-(1,4-diazepan-1-yl)methanone

C15H21N3O — CID 112558251

IUPAC[1-(4-aminophenyl)cyclopropyl]-(1,4-diazepan-1-yl)methanone
SMILESNc1ccc(C2(C(=O)N3CCCNCC3)CC2)cc1
InChIInChI=1S/C15H21N3O/c16-13-4-2-12(3-5-13)15(6-7-15)14(19)18-10-1-8-17-9-11-18/h2-5,17H,1,6-11,16H2
InChIKeyBPOSFOSVDWGDGF-UHFFFAOYSA-N
MW259.35 g/mol
LogP1.12
Rot. Bonds2

About [1-(4-aminophenyl)cyclopropyl]-(1,4-diazepan-1-yl)methanone

[1-(4-aminophenyl)cyclopropyl]-(1,4-diazepan-1-yl)methanone (PubChem CID 112558251) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is [1-(4-aminophenyl)cyclopropyl]-(1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[1-(4-aminophenyl)cyclopropyl]-(1,4-diazepan-1-yl)methanone
PubChem CID112558251
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name[1-(4-aminophenyl)cyclopropyl]-(1,4-diazepan-1-yl)methanone
SMILESNc1ccc(C2(C(=O)N3CCCNCC3)CC2)cc1
InChIInChI=1S/C15H21N3O/c16-13-4-2-12(3-5-13)15(6-7-15)14(19)18-10-1-8-17-9-11-18/h2-5,17H,1,6-11,16H2
InChIKeyBPOSFOSVDWGDGF-UHFFFAOYSA-N
XLogP1.12
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.12
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

[1-(4-fluorophenyl)cyclopropyl]-piperazin-1-ylmethanone;hydrochloride
CID 119403724
[1-(4-chlorophenyl)cyclopropyl]-piperazin-1-ylmethanone
CID 50742286
(1-phenylcyclobutyl)-piperazin-1-ylmethanone
CID 110463899
[1-(4-chlorophenyl)cyclopentyl]-piperazin-1-ylmethanone;hydrochloride
CID 119401297
[1-(2-chlorophenyl)cyclopropyl]-(1,4-diazepan-1-yl)methanone
CID 95483027
1,4-diazepan-1-yl-[1-(3-methoxy-4-methylphenyl)cyclopentyl]methanone
CID 119415679
[1-[4-(aminomethyl)phenyl]cyclopropyl]-pyrrolidin-1-ylmethanone
CID 165381996
(1-methyl-4-phenylpiperidin-4-yl)-piperazin-1-ylmethanone
CID 59716936
[1-(3-bromophenyl)cyclopropyl]-piperazin-1-ylmethanone;hydrochloride
CID 119401763
[1-[2-(1-aminocyclopropyl)phenyl]cyclopropyl]-piperazin-1-ylmethanone
CID 115055897
[1-(3-hydroxyphenyl)cyclohexyl]-piperazin-1-ylmethanone
CID 18536151
1-(4-aminophenyl)-N-piperidin-1-ylcyclopropane-1-carboxamide
CID 112558444

Frequently Asked Questions

What is the IUPAC name of [1-(4-aminophenyl)cyclopropyl]-(1,4-diazepan-1-yl)methanone?
The IUPAC name of [1-(4-aminophenyl)cyclopropyl]-(1,4-diazepan-1-yl)methanone (CID 112558251) is [1-(4-aminophenyl)cyclopropyl]-(1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [1-(4-aminophenyl)cyclopropyl]-(1,4-diazepan-1-yl)methanone?
The canonical SMILES for [1-(4-aminophenyl)cyclopropyl]-(1,4-diazepan-1-yl)methanone is Nc1ccc(C2(C(=O)N3CCCNCC3)CC2)cc1.
What is the InChIKey of [1-(4-aminophenyl)cyclopropyl]-(1,4-diazepan-1-yl)methanone?
The InChIKey is BPOSFOSVDWGDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c16-13-4-2-12(3-5-13)15(6-7-15)14(19)18-10-1-8-17-9-11-18/h2-5,17H,1,6-11,16H2.
What are the key properties of [1-(4-aminophenyl)cyclopropyl]-(1,4-diazepan-1-yl)methanone?
[1-(4-aminophenyl)cyclopropyl]-(1,4-diazepan-1-yl)methanone has a molecular weight of 259.35 g/mol, XLogP of 1.12, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-aminophenyl)cyclopropyl]-(1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 112558251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).