N-[(2-chloro-1-benzofuran-3-yl)methyl]-3-methylbutan-2-amine

C14H18ClNO — CID 82760038

IUPACN-[(2-chloro-1-benzofuran-3-yl)methyl]-3-methylbutan-2-amine
SMILESCC(C)C(C)NCc1c(Cl)oc2ccccc12
InChIInChI=1S/C14H18ClNO/c1-9(2)10(3)16-8-12-11-6-4-5-7-13(11)17-14(12)15/h4-7,9-10,16H,8H2,1-3H3
InChIKeyLDYJKGLVSVYSHG-UHFFFAOYSA-N
MW251.76 g/mol
LogP4.22
Rot. Bonds4

About N-[(2-chloro-1-benzofuran-3-yl)methyl]-3-methylbutan-2-amine

N-[(2-chloro-1-benzofuran-3-yl)methyl]-3-methylbutan-2-amine (PubChem CID 82760038) has the molecular formula C14H18ClNO and a molecular weight of 251.76 g/mol. Its IUPAC name is N-[(2-chloro-1-benzofuran-3-yl)methyl]-3-methylbutan-2-amine.

Molecular Properties

Compound NameN-[(2-chloro-1-benzofuran-3-yl)methyl]-3-methylbutan-2-amine
PubChem CID82760038
Molecular FormulaC14H18ClNO
Molecular Weight251.76 g/mol
Exact Mass251.11
IUPAC NameN-[(2-chloro-1-benzofuran-3-yl)methyl]-3-methylbutan-2-amine
SMILESCC(C)C(C)NCc1c(Cl)oc2ccccc12
InChIInChI=1S/C14H18ClNO/c1-9(2)10(3)16-8-12-11-6-4-5-7-13(11)17-14(12)15/h4-7,9-10,16H,8H2,1-3H3
InChIKeyLDYJKGLVSVYSHG-UHFFFAOYSA-N
XLogP4.22
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.76
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2-ethyl-1-benzofuran-3-yl)methyl]-3-methylbutan-2-amine
CID 43226118
N-[(2-chloro-1-benzofuran-3-yl)methyl]-1-pyridin-4-ylethanamine
CID 82704686
1-(2-chloro-1-benzofuran-3-yl)-N-methylmethanamine
CID 82704880
(1R)-1-(3-bromophenyl)-N-[(2-chloro-1-benzofuran-3-yl)methyl]ethanamine
CID 82764872
2-[(2-chloro-1-benzofuran-3-yl)methyl]-1,1-dimethylhydrazine
CID 83004186
3-[(2-chloro-1-benzofuran-3-yl)methylamino]pentanenitrile
CID 82760289
N-[(2-chloro-1-benzofuran-3-yl)methyl]-4-methylaniline
CID 82758767
N-[(2-chloro-1-benzofuran-3-yl)methyl]-1-(1,3-thiazol-2-yl)propan-1-amine
CID 82705807
N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-methylsulfanylethanamine
CID 82705605
N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-methylprop-2-en-1-amine
CID 114615968
2-[(2-chloro-1-benzofuran-3-yl)methylamino]-2-methylpropane-1,3-diol
CID 82759972
N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-piperidin-1-ylpropan-1-amine
CID 82764654

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-1-benzofuran-3-yl)methyl]-3-methylbutan-2-amine?
The IUPAC name of N-[(2-chloro-1-benzofuran-3-yl)methyl]-3-methylbutan-2-amine (CID 82760038) is N-[(2-chloro-1-benzofuran-3-yl)methyl]-3-methylbutan-2-amine.
What is the SMILES notation for N-[(2-chloro-1-benzofuran-3-yl)methyl]-3-methylbutan-2-amine?
The canonical SMILES for N-[(2-chloro-1-benzofuran-3-yl)methyl]-3-methylbutan-2-amine is CC(C)C(C)NCc1c(Cl)oc2ccccc12.
What is the InChIKey of N-[(2-chloro-1-benzofuran-3-yl)methyl]-3-methylbutan-2-amine?
The InChIKey is LDYJKGLVSVYSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO/c1-9(2)10(3)16-8-12-11-6-4-5-7-13(11)17-14(12)15/h4-7,9-10,16H,8H2,1-3H3.
What are the key properties of N-[(2-chloro-1-benzofuran-3-yl)methyl]-3-methylbutan-2-amine?
N-[(2-chloro-1-benzofuran-3-yl)methyl]-3-methylbutan-2-amine has a molecular weight of 251.76 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-1-benzofuran-3-yl)methyl]-3-methylbutan-2-amine is sourced from PubChem (CID 82760038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).