N-(4-propan-2-ylcycloheptyl)-2,3-dihydro-1,4-benzodioxin-6-amine

C18H27NO2 — CID 65087519

IUPACN-(4-propan-2-ylcycloheptyl)-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESCC(C)C1CCCC(Nc2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C18H27NO2/c1-13(2)14-4-3-5-15(7-6-14)19-16-8-9-17-18(12-16)21-11-10-20-17/h8-9,12-15,19H,3-7,10-11H2,1-2H3
InChIKeyNSRJLXJUZGUPPH-UHFFFAOYSA-N
MW289.42 g/mol
LogP4.47
Rot. Bonds3

About N-(4-propan-2-ylcycloheptyl)-2,3-dihydro-1,4-benzodioxin-6-amine

N-(4-propan-2-ylcycloheptyl)-2,3-dihydro-1,4-benzodioxin-6-amine (PubChem CID 65087519) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is N-(4-propan-2-ylcycloheptyl)-2,3-dihydro-1,4-benzodioxin-6-amine.

Molecular Properties

Compound NameN-(4-propan-2-ylcycloheptyl)-2,3-dihydro-1,4-benzodioxin-6-amine
PubChem CID65087519
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC NameN-(4-propan-2-ylcycloheptyl)-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESCC(C)C1CCCC(Nc2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C18H27NO2/c1-13(2)14-4-3-5-15(7-6-14)19-16-8-9-17-18(12-16)21-11-10-20-17/h8-9,12-15,19H,3-7,10-11H2,1-2H3
InChIKeyNSRJLXJUZGUPPH-UHFFFAOYSA-N
XLogP4.47
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methylcyclohexyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43193592
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-methylpropyl)piperidin-4-amine
CID 103936249
N-(oxan-4-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 43608361
N-(3,4-dimethoxyphenyl)-4-propan-2-ylcycloheptan-1-amine
CID 65087618
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
CID 43131628
N-(3-methylphenyl)-4-propan-2-ylcycloheptan-1-amine
CID 65087459
3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1,3-diamine
CID 79462709
N-[4-(cyclopropylamino)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 112980041
N-(4-methoxy-3-methylphenyl)-4-propan-2-ylcycloheptan-1-amine
CID 65091463
5-[(4-propan-2-ylcycloheptyl)amino]-1,3-dihydrobenzimidazol-2-one
CID 65087780
2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)cyclopentan-1-ol
CID 60886680
N-(3,5-dichlorophenyl)-4-propan-2-ylcycloheptan-1-amine
CID 65087825

Frequently Asked Questions

What is the IUPAC name of N-(4-propan-2-ylcycloheptyl)-2,3-dihydro-1,4-benzodioxin-6-amine?
The IUPAC name of N-(4-propan-2-ylcycloheptyl)-2,3-dihydro-1,4-benzodioxin-6-amine (CID 65087519) is N-(4-propan-2-ylcycloheptyl)-2,3-dihydro-1,4-benzodioxin-6-amine.
What is the SMILES notation for N-(4-propan-2-ylcycloheptyl)-2,3-dihydro-1,4-benzodioxin-6-amine?
The canonical SMILES for N-(4-propan-2-ylcycloheptyl)-2,3-dihydro-1,4-benzodioxin-6-amine is CC(C)C1CCCC(Nc2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of N-(4-propan-2-ylcycloheptyl)-2,3-dihydro-1,4-benzodioxin-6-amine?
The InChIKey is NSRJLXJUZGUPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-13(2)14-4-3-5-15(7-6-14)19-16-8-9-17-18(12-16)21-11-10-20-17/h8-9,12-15,19H,3-7,10-11H2,1-2H3.
What are the key properties of N-(4-propan-2-ylcycloheptyl)-2,3-dihydro-1,4-benzodioxin-6-amine?
N-(4-propan-2-ylcycloheptyl)-2,3-dihydro-1,4-benzodioxin-6-amine has a molecular weight of 289.42 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-propan-2-ylcycloheptyl)-2,3-dihydro-1,4-benzodioxin-6-amine is sourced from PubChem (CID 65087519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).