N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(4-methylpiperidin-1-yl)propan-1-amine

C18H27ClN2O2 — CID 78816728

IUPACN-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(4-methylpiperidin-1-yl)propan-1-amine
SMILESCC1CCN(CCCNCc2cc(Cl)c3c(c2)OCCO3)CC1
InChIInChI=1S/C18H27ClN2O2/c1-14-3-7-21(8-4-14)6-2-5-20-13-15-11-16(19)18-17(12-15)22-9-10-23-18/h11-12,14,20H,2-10,13H2,1H3
InChIKeyNTYHLCZILLALNA-UHFFFAOYSA-N
MW338.88 g/mol
LogP3.32
Rot. Bonds6

About N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(4-methylpiperidin-1-yl)propan-1-amine

N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(4-methylpiperidin-1-yl)propan-1-amine (PubChem CID 78816728) has the molecular formula C18H27ClN2O2 and a molecular weight of 338.88 g/mol. Its IUPAC name is N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(4-methylpiperidin-1-yl)propan-1-amine.

Molecular Properties

Compound NameN-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(4-methylpiperidin-1-yl)propan-1-amine
PubChem CID78816728
Molecular FormulaC18H27ClN2O2
Molecular Weight338.88 g/mol
Exact Mass338.18
IUPAC NameN-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(4-methylpiperidin-1-yl)propan-1-amine
SMILESCC1CCN(CCCNCc2cc(Cl)c3c(c2)OCCO3)CC1
InChIInChI=1S/C18H27ClN2O2/c1-14-3-7-21(8-4-14)6-2-5-20-13-15-11-16(19)18-17(12-15)22-9-10-23-18/h11-12,14,20H,2-10,13H2,1H3
InChIKeyNTYHLCZILLALNA-UHFFFAOYSA-N
XLogP3.32
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.88
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[3-(4-methylpiperidin-1-yl)propyl]acetamide
CID 35418335
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methoxypropan-1-amine
CID 43087482
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 43326765
2,6-difluoro-4-[[3-(4-methylpiperidin-1-yl)propylamino]methyl]phenol
CID 79832437
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-cyclopropyl-N'-ethylethane-1,2-diamine
CID 103637935
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanamine
CID 95592449
2-[3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propoxy]ethanol
CID 103992734
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylsulfanylethanamine
CID 60658302
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]acetamide
CID 38401142
5-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]pentanenitrile
CID 119115198
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methoxypropan-1-amine
CID 43217148
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]hexan-1-amine
CID 43217140

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(4-methylpiperidin-1-yl)propan-1-amine?
The IUPAC name of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(4-methylpiperidin-1-yl)propan-1-amine (CID 78816728) is N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(4-methylpiperidin-1-yl)propan-1-amine.
What is the SMILES notation for N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(4-methylpiperidin-1-yl)propan-1-amine?
The canonical SMILES for N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(4-methylpiperidin-1-yl)propan-1-amine is CC1CCN(CCCNCc2cc(Cl)c3c(c2)OCCO3)CC1.
What is the InChIKey of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(4-methylpiperidin-1-yl)propan-1-amine?
The InChIKey is NTYHLCZILLALNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN2O2/c1-14-3-7-21(8-4-14)6-2-5-20-13-15-11-16(19)18-17(12-15)22-9-10-23-18/h11-12,14,20H,2-10,13H2,1H3.
What are the key properties of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(4-methylpiperidin-1-yl)propan-1-amine?
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(4-methylpiperidin-1-yl)propan-1-amine has a molecular weight of 338.88 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(4-methylpiperidin-1-yl)propan-1-amine is sourced from PubChem (CID 78816728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).