N-butyl-6,6-diethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-8-amine

C18H27NO3 — CID 82462644

IUPACN-butyl-6,6-diethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-8-amine
SMILESCCCCNC1CC(CC)(CC)Oc2cc3c(cc21)OCO3
InChIInChI=1S/C18H27NO3/c1-4-7-8-19-14-11-18(5-2,6-3)22-15-10-17-16(9-13(14)15)20-12-21-17/h9-10,14,19H,4-8,11-12H2,1-3H3
InChIKeyYJNIRDDGPVSCRR-UHFFFAOYSA-N
MW305.42 g/mol
LogP4.19
Rot. Bonds6

About N-butyl-6,6-diethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-8-amine

N-butyl-6,6-diethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-8-amine (PubChem CID 82462644) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is N-butyl-6,6-diethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-8-amine.

Molecular Properties

Compound NameN-butyl-6,6-diethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-8-amine
PubChem CID82462644
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC NameN-butyl-6,6-diethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-8-amine
SMILESCCCCNC1CC(CC)(CC)Oc2cc3c(cc21)OCO3
InChIInChI=1S/C18H27NO3/c1-4-7-8-19-14-11-18(5-2,6-3)22-15-10-17-16(9-13(14)15)20-12-21-17/h9-10,14,19H,4-8,11-12H2,1-3H3
InChIKeyYJNIRDDGPVSCRR-UHFFFAOYSA-N
XLogP4.19
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 54.19
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

N-butyl-6,6-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-8-amine
CID 82462091
N-butyl-2,2-diethyl-6-methoxy-3,4-dihydrochromen-4-amine
CID 82462581
2,2-diethyl-N-pentyl-3,4-dihydrochromen-4-amine
CID 82462447
N-butyl-2-ethyl-2,7-dimethyl-3,4-dihydrochromen-4-amine
CID 82462139
7-bromo-2-butyl-N,2-diethyl-3,4-dihydrochromen-4-amine
CID 114711775
6-chloro-2-ethyl-2-(methoxymethyl)-N-propyl-3,4-dihydrochromen-4-amine
CID 114711486
2-ethyl-6-methoxy-2-(methoxymethyl)-N-propyl-3,4-dihydrochromen-4-amine
CID 114713126
2,2-diethyl-6-methyl-N-(2-methylpropyl)-3,4-dihydrochromen-4-amine
CID 82462475
N-butyl-6-methylspiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-amine
CID 82462871
2-ethyl-N-hexyl-2,6-dimethyl-3,4-dihydrochromen-4-amine
CID 82462153
N-butyl-6-fluorospiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-amine
CID 82462902
N-butyl-2,2-dimethyl-6-propoxy-3,4-dihydrochromen-4-amine
CID 82461986

Frequently Asked Questions

What is the IUPAC name of N-butyl-6,6-diethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-8-amine?
The IUPAC name of N-butyl-6,6-diethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-8-amine (CID 82462644) is N-butyl-6,6-diethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-8-amine.
What is the SMILES notation for N-butyl-6,6-diethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-8-amine?
The canonical SMILES for N-butyl-6,6-diethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-8-amine is CCCCNC1CC(CC)(CC)Oc2cc3c(cc21)OCO3.
What is the InChIKey of N-butyl-6,6-diethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-8-amine?
The InChIKey is YJNIRDDGPVSCRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3/c1-4-7-8-19-14-11-18(5-2,6-3)22-15-10-17-16(9-13(14)15)20-12-21-17/h9-10,14,19H,4-8,11-12H2,1-3H3.
What are the key properties of N-butyl-6,6-diethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-8-amine?
N-butyl-6,6-diethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-8-amine has a molecular weight of 305.42 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-6,6-diethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-8-amine is sourced from PubChem (CID 82462644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).