N-(piperazin-1-ylmethyl)-3,4-dihydro-2H-chromen-6-amine

C14H21N3O — CID 115229797

IUPACN-(piperazin-1-ylmethyl)-3,4-dihydro-2H-chromen-6-amine
SMILESc1cc2c(cc1NCN1CCNCC1)CCCO2
InChIInChI=1S/C14H21N3O/c1-2-12-10-13(3-4-14(12)18-9-1)16-11-17-7-5-15-6-8-17/h3-4,10,15-16H,1-2,5-9,11H2
InChIKeyWVMBBFIDDKCYFT-UHFFFAOYSA-N
MW247.34 g/mol
LogP1.29
Rot. Bonds3

About N-(piperazin-1-ylmethyl)-3,4-dihydro-2H-chromen-6-amine

N-(piperazin-1-ylmethyl)-3,4-dihydro-2H-chromen-6-amine (PubChem CID 115229797) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is N-(piperazin-1-ylmethyl)-3,4-dihydro-2H-chromen-6-amine.

Molecular Properties

Compound NameN-(piperazin-1-ylmethyl)-3,4-dihydro-2H-chromen-6-amine
PubChem CID115229797
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC NameN-(piperazin-1-ylmethyl)-3,4-dihydro-2H-chromen-6-amine
SMILESc1cc2c(cc1NCN1CCNCC1)CCCO2
InChIInChI=1S/C14H21N3O/c1-2-12-10-13(3-4-14(12)18-9-1)16-11-17-7-5-15-6-8-17/h3-4,10,15-16H,1-2,5-9,11H2
InChIKeyWVMBBFIDDKCYFT-UHFFFAOYSA-N
XLogP1.29
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N'-(3,4-dihydro-2H-chromen-6-yl)butane-1,4-diamine
CID 115201022
1-(3,4-dihydro-2H-chromen-6-yl)piperazine
CID 15485010
N-(2-methylpropyl)-3,4-dihydro-2H-chromen-6-amine
CID 115876909
N-[[1-(methylaminomethyl)cyclopropyl]methyl]-3,4-dihydro-2H-chromen-6-amine
CID 115244530
N-(3,4-dihydro-2H-chromen-6-yl)-2-sulfanylacetamide
CID 115166948
2-amino-4-(3,4-dihydro-2H-chromen-6-ylamino)butanoic acid
CID 115241034
1-(1,4-diazepan-1-yl)-2-(3,4-dihydro-2H-chromen-6-yl)ethanone
CID 96669750
2-[(3,4-dihydro-2H-chromen-6-ylamino)methyl]-3-methylbutan-1-ol
CID 115251865
2-N-(3,4-dihydro-2H-chromen-6-yl)-1-N,2-dimethylpropane-1,2-diamine
CID 115132458
1-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-1,4-diazepane
CID 98781188
2-(3,4-dihydro-2H-chromen-6-ylamino)-2-methylpropanenitrile
CID 115129022
2-(3,4-dihydro-2H-chromen-6-ylmethyl)-1-methylpiperazine
CID 116928055

Frequently Asked Questions

What is the IUPAC name of N-(piperazin-1-ylmethyl)-3,4-dihydro-2H-chromen-6-amine?
The IUPAC name of N-(piperazin-1-ylmethyl)-3,4-dihydro-2H-chromen-6-amine (CID 115229797) is N-(piperazin-1-ylmethyl)-3,4-dihydro-2H-chromen-6-amine.
What is the SMILES notation for N-(piperazin-1-ylmethyl)-3,4-dihydro-2H-chromen-6-amine?
The canonical SMILES for N-(piperazin-1-ylmethyl)-3,4-dihydro-2H-chromen-6-amine is c1cc2c(cc1NCN1CCNCC1)CCCO2.
What is the InChIKey of N-(piperazin-1-ylmethyl)-3,4-dihydro-2H-chromen-6-amine?
The InChIKey is WVMBBFIDDKCYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c1-2-12-10-13(3-4-14(12)18-9-1)16-11-17-7-5-15-6-8-17/h3-4,10,15-16H,1-2,5-9,11H2.
What are the key properties of N-(piperazin-1-ylmethyl)-3,4-dihydro-2H-chromen-6-amine?
N-(piperazin-1-ylmethyl)-3,4-dihydro-2H-chromen-6-amine has a molecular weight of 247.34 g/mol, XLogP of 1.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(piperazin-1-ylmethyl)-3,4-dihydro-2H-chromen-6-amine is sourced from PubChem (CID 115229797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).