N-[(5-bromo-7-propan-2-yl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine

C16H22BrNO — CID 115402991

IUPACN-[(5-bromo-7-propan-2-yl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1cc2cc(Br)cc(C(C)C)c2o1
InChIInChI=1S/C16H22BrNO/c1-10(2)8-18-9-14-6-12-5-13(17)7-15(11(3)4)16(12)19-14/h5-7,10-11,18H,8-9H2,1-4H3
InChIKeyJIWCMNDTPHAIBX-UHFFFAOYSA-N
MW324.26 g/mol
LogP5.06
Rot. Bonds5

About N-[(5-bromo-7-propan-2-yl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine

N-[(5-bromo-7-propan-2-yl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine (PubChem CID 115402991) has the molecular formula C16H22BrNO and a molecular weight of 324.26 g/mol. Its IUPAC name is N-[(5-bromo-7-propan-2-yl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[(5-bromo-7-propan-2-yl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine
PubChem CID115402991
Molecular FormulaC16H22BrNO
Molecular Weight324.26 g/mol
Exact Mass323.09
IUPAC NameN-[(5-bromo-7-propan-2-yl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1cc2cc(Br)cc(C(C)C)c2o1
InChIInChI=1S/C16H22BrNO/c1-10(2)8-18-9-14-6-12-5-13(17)7-15(11(3)4)16(12)19-14/h5-7,10-11,18H,8-9H2,1-4H3
InChIKeyJIWCMNDTPHAIBX-UHFFFAOYSA-N
XLogP5.06
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.26
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(5-bromo-7-propan-2-yl-1-benzofuran-2-yl)methyl]propan-1-amine
CID 113303050
N-[(5-bromo-7-chloro-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine
CID 65438424
N-[(5-bromo-7-propan-2-yl-1-benzofuran-2-yl)methyl]cyclopropanamine
CID 113303052
N-[(7-bromo-5-methyl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine
CID 65438810
N-[(7-chloro-5-methyl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine
CID 65440562
N-[(4-bromo-7-methyl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine
CID 107287166
N-[(5-bromo-4,7-dichloro-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine
CID 107662163
(5-bromo-7-propan-2-yl-1-benzofuran-2-yl)-cyclopropylmethanol
CID 115402974
N-[(5-methoxy-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine
CID 65440527
2-methyl-N-[(5-methylfuran-2-yl)methyl]propan-1-amine;hydrochloride
CID 50999742
(5-methyl-7-propan-2-yl-1-benzofuran-2-yl)methanol
CID 139376562
N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-2-methylpropan-1-amine
CID 17056318

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-7-propan-2-yl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[(5-bromo-7-propan-2-yl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine (CID 115402991) is N-[(5-bromo-7-propan-2-yl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[(5-bromo-7-propan-2-yl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[(5-bromo-7-propan-2-yl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine is CC(C)CNCc1cc2cc(Br)cc(C(C)C)c2o1.
What is the InChIKey of N-[(5-bromo-7-propan-2-yl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine?
The InChIKey is JIWCMNDTPHAIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO/c1-10(2)8-18-9-14-6-12-5-13(17)7-15(11(3)4)16(12)19-14/h5-7,10-11,18H,8-9H2,1-4H3.
What are the key properties of N-[(5-bromo-7-propan-2-yl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine?
N-[(5-bromo-7-propan-2-yl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine has a molecular weight of 324.26 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-7-propan-2-yl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 115402991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).