N-[[4-(dimethylamino)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine

C18H22N2O2 — CID 43823690

IUPACN-[[4-(dimethylamino)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
SMILESCN(C)c1ccc(CNc2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C18H22N2O2/c1-20(2)16-7-4-14(5-8-16)13-19-15-6-9-17-18(12-15)22-11-3-10-21-17/h4-9,12,19H,3,10-11,13H2,1-2H3
InChIKeyXYGZCCWDPMWHBV-UHFFFAOYSA-N
MW298.39 g/mol
LogP3.53
Rot. Bonds4

About N-[[4-(dimethylamino)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine

N-[[4-(dimethylamino)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine (PubChem CID 43823690) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
PubChem CID43823690
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
SMILESCN(C)c1ccc(CNc2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C18H22N2O2/c1-20(2)16-7-4-14(5-8-16)13-19-15-6-9-17-18(12-15)22-11-3-10-21-17/h4-9,12,19H,3,10-11,13H2,1-2H3
InChIKeyXYGZCCWDPMWHBV-UHFFFAOYSA-N
XLogP3.53
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[(1-methylpyrrol-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 66399349
N-[(5-methyl-3-pyridinyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 102880645
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylmethanediamine
CID 115226495
N-[(4-tert-butylphenyl)methyl]-1,3-benzodioxol-5-amine
CID 4789444
N-(methoxymethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 115258197
1-N-[[4-(dimethylamino)phenyl]methyl]-3-N,3-N-dimethylbenzene-1,3-diamine
CID 82538778
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 43644780
1-N-[(4-ethylphenyl)methyl]-4-N,4-N-dimethylbenzene-1,4-diamine
CID 927227
4-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-2,6-dimethylphenol
CID 28932299
N-[(2-methylpyrazol-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 43663156
1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(dimethylamino)phenyl]thiourea
CID 3666448
N-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 91641615

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine (CID 43823690) is N-[[4-(dimethylamino)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine is CN(C)c1ccc(CNc2ccc3c(c2)OCCCO3)cc1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
The InChIKey is XYGZCCWDPMWHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-20(2)16-7-4-14(5-8-16)13-19-15-6-9-17-18(12-15)22-11-3-10-21-17/h4-9,12,19H,3,10-11,13H2,1-2H3.
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
N-[[4-(dimethylamino)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine has a molecular weight of 298.39 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine is sourced from PubChem (CID 43823690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).