N-[[5-chloro-4,6-dimethyl-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-2-amine

C18H26ClNO — CID 114376998

IUPACN-[[5-chloro-4,6-dimethyl-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-2-amine
SMILESCc1cc2oc(CNC(C)C)c(CC(C)C)c2c(C)c1Cl
InChIInChI=1S/C18H26ClNO/c1-10(2)7-14-16(9-20-11(3)4)21-15-8-12(5)18(19)13(6)17(14)15/h8,10-11,20H,7,9H2,1-6H3
InChIKeySNDMSTSCWZGWCW-UHFFFAOYSA-N
MW307.87 g/mol
LogP5.40
Rot. Bonds5

About N-[[5-chloro-4,6-dimethyl-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-2-amine

N-[[5-chloro-4,6-dimethyl-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-2-amine (PubChem CID 114376998) has the molecular formula C18H26ClNO and a molecular weight of 307.87 g/mol. Its IUPAC name is N-[[5-chloro-4,6-dimethyl-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[5-chloro-4,6-dimethyl-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-2-amine
PubChem CID114376998
Molecular FormulaC18H26ClNO
Molecular Weight307.87 g/mol
Exact Mass307.17
IUPAC NameN-[[5-chloro-4,6-dimethyl-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-2-amine
SMILESCc1cc2oc(CNC(C)C)c(CC(C)C)c2c(C)c1Cl
InChIInChI=1S/C18H26ClNO/c1-10(2)7-14-16(9-20-11(3)4)21-15-8-12(5)18(19)13(6)17(14)15/h8,10-11,20H,7,9H2,1-6H3
InChIKeySNDMSTSCWZGWCW-UHFFFAOYSA-N
XLogP5.40
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.87
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[[5-chloro-4,6-dimethyl-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-2-amine with MolForge

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Related Compounds

N-[[4-chloro-7-methyl-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-2-amine
CID 114377499
N-[[5-bromo-7-chloro-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-2-amine
CID 114376058
N-[[5-bromo-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-2-amine
CID 114376858
N-[[5-iodo-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-2-amine
CID 114375703
N-[[4,6-dichloro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]propan-2-amine
CID 114377044
N-[(4,6-difluoro-3-methyl-1-benzofuran-2-yl)methyl]propan-2-amine
CID 81048867
N-[[5-ethoxy-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-2-amine
CID 114376303
1-[4-chloro-7-methyl-3-(2-methylpropyl)-1-benzofuran-2-yl]-N-methylmethanamine
CID 114377486
N-[(7-chloro-3,5-dimethyl-1-benzofuran-2-yl)methyl]propan-2-amine
CID 81050139
N-[[3-(methoxymethyl)-4,6,7-trimethyl-1-benzofuran-2-yl]methyl]propan-2-amine
CID 114375733
N-[(7-chloro-5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]propan-2-amine
CID 81048856
N-[(4,6-dichloro-3-methyl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine
CID 81049245

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-4,6-dimethyl-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-2-amine?
The IUPAC name of N-[[5-chloro-4,6-dimethyl-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-2-amine (CID 114376998) is N-[[5-chloro-4,6-dimethyl-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[5-chloro-4,6-dimethyl-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[5-chloro-4,6-dimethyl-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-2-amine is Cc1cc2oc(CNC(C)C)c(CC(C)C)c2c(C)c1Cl.
What is the InChIKey of N-[[5-chloro-4,6-dimethyl-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-2-amine?
The InChIKey is SNDMSTSCWZGWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClNO/c1-10(2)7-14-16(9-20-11(3)4)21-15-8-12(5)18(19)13(6)17(14)15/h8,10-11,20H,7,9H2,1-6H3.
What are the key properties of N-[[5-chloro-4,6-dimethyl-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-2-amine?
N-[[5-chloro-4,6-dimethyl-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-2-amine has a molecular weight of 307.87 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-4,6-dimethyl-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-2-amine is sourced from PubChem (CID 114376998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).