(4S)-N,N-dimethyl-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]azepan-4-amine

C18H28N2O2 — CID 99933542

IUPAC(4S)-N,N-dimethyl-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]azepan-4-amine
SMILESCc1cc2c(cc1CN1CCC[C@H](N(C)C)CC1)OCCO2
InChIInChI=1S/C18H28N2O2/c1-14-11-17-18(22-10-9-21-17)12-15(14)13-20-7-4-5-16(6-8-20)19(2)3/h11-12,16H,4-10,13H2,1-3H3/t16-/m0/s1
InChIKeyFGDZIWOWQOSEKI-INIZCTEOSA-N
MW304.43 g/mol
LogP2.68
Rot. Bonds3

About (4S)-N,N-dimethyl-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]azepan-4-amine

(4S)-N,N-dimethyl-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]azepan-4-amine (PubChem CID 99933542) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is (4S)-N,N-dimethyl-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]azepan-4-amine.

Molecular Properties

Compound Name(4S)-N,N-dimethyl-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]azepan-4-amine
PubChem CID99933542
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Name(4S)-N,N-dimethyl-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]azepan-4-amine
SMILESCc1cc2c(cc1CN1CCC[C@H](N(C)C)CC1)OCCO2
InChIInChI=1S/C18H28N2O2/c1-14-11-17-18(22-10-9-21-17)12-15(14)13-20-7-4-5-16(6-8-20)19(2)3/h11-12,16H,4-10,13H2,1-3H3/t16-/m0/s1
InChIKeyFGDZIWOWQOSEKI-INIZCTEOSA-N
XLogP2.68
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-N,N-dimethyl-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]azepan-4-amine?
The IUPAC name of (4S)-N,N-dimethyl-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]azepan-4-amine (CID 99933542) is (4S)-N,N-dimethyl-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]azepan-4-amine.
What is the SMILES notation for (4S)-N,N-dimethyl-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]azepan-4-amine?
The canonical SMILES for (4S)-N,N-dimethyl-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]azepan-4-amine is Cc1cc2c(cc1CN1CCC[C@H](N(C)C)CC1)OCCO2.
What is the InChIKey of (4S)-N,N-dimethyl-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]azepan-4-amine?
The InChIKey is FGDZIWOWQOSEKI-INIZCTEOSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-14-11-17-18(22-10-9-21-17)12-15(14)13-20-7-4-5-16(6-8-20)19(2)3/h11-12,16H,4-10,13H2,1-3H3/t16-/m0/s1.
What are the key properties of (4S)-N,N-dimethyl-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]azepan-4-amine?
(4S)-N,N-dimethyl-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]azepan-4-amine has a molecular weight of 304.43 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N,N-dimethyl-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]azepan-4-amine is sourced from PubChem (CID 99933542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).