N-[(7-chloro-3,5-dimethyl-1-benzofuran-2-yl)methyl]propan-2-amine

C14H18ClNO — CID 81050139

IUPACN-[(7-chloro-3,5-dimethyl-1-benzofuran-2-yl)methyl]propan-2-amine
SMILESCc1cc(Cl)c2oc(CNC(C)C)c(C)c2c1
InChIInChI=1S/C14H18ClNO/c1-8(2)16-7-13-10(4)11-5-9(3)6-12(15)14(11)17-13/h5-6,8,16H,7H2,1-4H3
InChIKeyTTWNNJKNMBRWJZ-UHFFFAOYSA-N
MW251.76 g/mol
LogP4.20
Rot. Bonds3

About N-[(7-chloro-3,5-dimethyl-1-benzofuran-2-yl)methyl]propan-2-amine

N-[(7-chloro-3,5-dimethyl-1-benzofuran-2-yl)methyl]propan-2-amine (PubChem CID 81050139) has the molecular formula C14H18ClNO and a molecular weight of 251.76 g/mol. Its IUPAC name is N-[(7-chloro-3,5-dimethyl-1-benzofuran-2-yl)methyl]propan-2-amine.

Molecular Properties

Compound NameN-[(7-chloro-3,5-dimethyl-1-benzofuran-2-yl)methyl]propan-2-amine
PubChem CID81050139
Molecular FormulaC14H18ClNO
Molecular Weight251.76 g/mol
Exact Mass251.11
IUPAC NameN-[(7-chloro-3,5-dimethyl-1-benzofuran-2-yl)methyl]propan-2-amine
SMILESCc1cc(Cl)c2oc(CNC(C)C)c(C)c2c1
InChIInChI=1S/C14H18ClNO/c1-8(2)16-7-13-10(4)11-5-9(3)6-12(15)14(11)17-13/h5-6,8,16H,7H2,1-4H3
InChIKeyTTWNNJKNMBRWJZ-UHFFFAOYSA-N
XLogP4.20
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.76
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(7-chloro-5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]propan-2-amine
CID 81048856
N-[(7-chloro-3,5-dimethyl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine
CID 81047737
N-[(7-chloro-3-cyclopropyl-5-methyl-1-benzofuran-2-yl)methyl]propan-2-amine
CID 114377233
N-[(7-chloro-3,5-dimethyl-1-benzofuran-2-yl)methyl]propan-1-amine
CID 81047415
N-[[5-bromo-7-chloro-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-2-amine
CID 114376058
N-[(3-tert-butyl-7-chloro-5-methyl-1-benzofuran-2-yl)methyl]ethanamine
CID 114377235
N-[(6,7-dichloro-3-ethyl-1-benzofuran-2-yl)methyl]propan-2-amine
CID 113459820
N-[(3-methyl-7-propan-2-yl-1-benzofuran-2-yl)methyl]propan-2-amine
CID 81049925
(3-tert-butyl-7-chloro-5-methyl-1-benzofuran-2-yl)methanamine
CID 114377217
N-[(5-bromo-4,7-dichloro-3-propyl-1-benzofuran-2-yl)methyl]propan-2-amine
CID 107662972
N-[[7-bromo-3-(methoxymethyl)-5-methyl-1-benzofuran-2-yl]methyl]propan-2-amine
CID 114376086
N-[(7-chloro-3-ethyl-5-methyl-1-benzofuran-2-yl)methyl]cyclopropanamine
CID 113459857

Frequently Asked Questions

What is the IUPAC name of N-[(7-chloro-3,5-dimethyl-1-benzofuran-2-yl)methyl]propan-2-amine?
The IUPAC name of N-[(7-chloro-3,5-dimethyl-1-benzofuran-2-yl)methyl]propan-2-amine (CID 81050139) is N-[(7-chloro-3,5-dimethyl-1-benzofuran-2-yl)methyl]propan-2-amine.
What is the SMILES notation for N-[(7-chloro-3,5-dimethyl-1-benzofuran-2-yl)methyl]propan-2-amine?
The canonical SMILES for N-[(7-chloro-3,5-dimethyl-1-benzofuran-2-yl)methyl]propan-2-amine is Cc1cc(Cl)c2oc(CNC(C)C)c(C)c2c1.
What is the InChIKey of N-[(7-chloro-3,5-dimethyl-1-benzofuran-2-yl)methyl]propan-2-amine?
The InChIKey is TTWNNJKNMBRWJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO/c1-8(2)16-7-13-10(4)11-5-9(3)6-12(15)14(11)17-13/h5-6,8,16H,7H2,1-4H3.
What are the key properties of N-[(7-chloro-3,5-dimethyl-1-benzofuran-2-yl)methyl]propan-2-amine?
N-[(7-chloro-3,5-dimethyl-1-benzofuran-2-yl)methyl]propan-2-amine has a molecular weight of 251.76 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-chloro-3,5-dimethyl-1-benzofuran-2-yl)methyl]propan-2-amine is sourced from PubChem (CID 81050139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).