N,N'-bis[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]ethane-1,2-diamine

C22H28N2O4 — CID 3051001

IUPACN,N'-bis[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]ethane-1,2-diamine
SMILESCC(NCCNC(C)C1COc2ccccc2O1)C1COc2ccccc2O1
InChIInChI=1S/C22H28N2O4/c1-15(21-13-25-17-7-3-5-9-19(17)27-21)23-11-12-24-16(2)22-14-26-18-8-4-6-10-20(18)28-22/h3-10,15-16,21-24H,11-14H2,1-2H3
InChIKeyKJYJRKOAKJOFBK-UHFFFAOYSA-N
MW384.48 g/mol
LogP2.62
Rot. Bonds7

About N,N'-bis[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]ethane-1,2-diamine

N,N'-bis[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]ethane-1,2-diamine (PubChem CID 3051001) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is N,N'-bis[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN,N'-bis[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]ethane-1,2-diamine
PubChem CID3051001
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC NameN,N'-bis[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]ethane-1,2-diamine
SMILESCC(NCCNC(C)C1COc2ccccc2O1)C1COc2ccccc2O1
InChIInChI=1S/C22H28N2O4/c1-15(21-13-25-17-7-3-5-9-19(17)27-21)23-11-12-24-16(2)22-14-26-18-8-4-6-10-20(18)28-22/h3-10,15-16,21-24H,11-14H2,1-2H3
InChIKeyKJYJRKOAKJOFBK-UHFFFAOYSA-N
XLogP2.62
TPSA60.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-3-phenylpropan-1-amine;hydrochloride
CID 44655769
(2S)-1-[[(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]amino]-3-(propan-2-ylamino)propan-2-ol
CID 124776136
2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]acetamide
CID 3135715
3-(1-chloroethyl)-2,3-dihydro-1,4-benzodioxine
CID 91622126
(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[(4-nitrophenyl)methyl]ethanamine
CID 823283
N-[(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1-phenylcyclopentan-1-amine
CID 946822
N-[(1S)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-N'-[(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]decanediamide
CID 7564254
5-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethylamino]-1-hydroxyethyl]-2-hydroxybenzenesulfonamide;hydrochloride
CID 23347149
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]ethanamine;oxalic acid
CID 2853703
(2R)-N-[(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-2-hydroxy-3-(propan-2-ylamino)propanamide
CID 163068888
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-ethyl-2-methylprop-2-en-1-amine
CID 79180105
N-[(1S)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]benzenesulfonamide
CID 778794

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]ethane-1,2-diamine?
The IUPAC name of N,N'-bis[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]ethane-1,2-diamine (CID 3051001) is N,N'-bis[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]ethane-1,2-diamine.
What is the SMILES notation for N,N'-bis[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]ethane-1,2-diamine?
The canonical SMILES for N,N'-bis[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]ethane-1,2-diamine is CC(NCCNC(C)C1COc2ccccc2O1)C1COc2ccccc2O1.
What is the InChIKey of N,N'-bis[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]ethane-1,2-diamine?
The InChIKey is KJYJRKOAKJOFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-15(21-13-25-17-7-3-5-9-19(17)27-21)23-11-12-24-16(2)22-14-26-18-8-4-6-10-20(18)28-22/h3-10,15-16,21-24H,11-14H2,1-2H3.
What are the key properties of N,N'-bis[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]ethane-1,2-diamine?
N,N'-bis[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]ethane-1,2-diamine has a molecular weight of 384.48 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]ethane-1,2-diamine is sourced from PubChem (CID 3051001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).