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

C14H18ClNO — CID 81047415

IUPACN-[(7-chloro-3,5-dimethyl-1-benzofuran-2-yl)methyl]propan-1-amine
SMILESCCCNCc1oc2c(Cl)cc(C)cc2c1C
InChIInChI=1S/C14H18ClNO/c1-4-5-16-8-13-10(3)11-6-9(2)7-12(15)14(11)17-13/h6-7,16H,4-5,8H2,1-3H3
InChIKeySWBDKQZENOQQGE-UHFFFAOYSA-N
MW251.76 g/mol
LogP4.20
Rot. Bonds4

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

N-[(7-chloro-3,5-dimethyl-1-benzofuran-2-yl)methyl]propan-1-amine (PubChem CID 81047415) 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-1-amine.

Molecular Properties

Compound NameN-[(7-chloro-3,5-dimethyl-1-benzofuran-2-yl)methyl]propan-1-amine
PubChem CID81047415
Molecular FormulaC14H18ClNO
Molecular Weight251.76 g/mol
Exact Mass251.11
IUPAC NameN-[(7-chloro-3,5-dimethyl-1-benzofuran-2-yl)methyl]propan-1-amine
SMILESCCCNCc1oc2c(Cl)cc(C)cc2c1C
InChIInChI=1S/C14H18ClNO/c1-4-5-16-8-13-10(3)11-6-9(2)7-12(15)14(11)17-13/h6-7,16H,4-5,8H2,1-3H3
InChIKeySWBDKQZENOQQGE-UHFFFAOYSA-N
XLogP4.20
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 ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(7-bromo-3,5-dimethyl-1-benzofuran-2-yl)methyl]propan-1-amine
CID 81050088
N-[(7-chloro-3,5-dimethyl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine
CID 81047737
N-[(7-chloro-3,5-dimethyl-1-benzofuran-2-yl)methyl]propan-2-amine
CID 81050139
N-[(7-chloro-5-methyl-1-benzofuran-2-yl)methyl]propan-1-amine
CID 65440369
N-[(6,7-dichloro-3-ethyl-1-benzofuran-2-yl)methyl]propan-1-amine
CID 104842849
N-[(7-chloro-5-fluoro-3-propan-2-yl-1-benzofuran-2-yl)methyl]propan-1-amine
CID 114377094
N-[(7-methoxy-5-methyl-3-propan-2-yl-1-benzofuran-2-yl)methyl]propan-1-amine
CID 114375018
N-[(7-chloro-3-methyl-1-benzofuran-2-yl)methyl]ethanamine
CID 81047321
N-[(7-chloro-5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]propan-2-amine
CID 81048856
N-[(3-methyl-6,7-dihydro-5H-cyclopenta[f][1]benzofuran-2-yl)methyl]propan-1-amine
CID 81049200
N-[(5-bromo-3,7-dimethyl-1-benzofuran-2-yl)methyl]ethanamine
CID 81049450
(3-tert-butyl-7-chloro-5-methyl-1-benzofuran-2-yl)methanamine
CID 114377217

Frequently Asked Questions

What is the IUPAC name of N-[(7-chloro-3,5-dimethyl-1-benzofuran-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[(7-chloro-3,5-dimethyl-1-benzofuran-2-yl)methyl]propan-1-amine (CID 81047415) is N-[(7-chloro-3,5-dimethyl-1-benzofuran-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(7-chloro-3,5-dimethyl-1-benzofuran-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(7-chloro-3,5-dimethyl-1-benzofuran-2-yl)methyl]propan-1-amine is CCCNCc1oc2c(Cl)cc(C)cc2c1C.
What is the InChIKey of N-[(7-chloro-3,5-dimethyl-1-benzofuran-2-yl)methyl]propan-1-amine?
The InChIKey is SWBDKQZENOQQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO/c1-4-5-16-8-13-10(3)11-6-9(2)7-12(15)14(11)17-13/h6-7,16H,4-5,8H2,1-3H3.
What are the key properties of N-[(7-chloro-3,5-dimethyl-1-benzofuran-2-yl)methyl]propan-1-amine?
N-[(7-chloro-3,5-dimethyl-1-benzofuran-2-yl)methyl]propan-1-amine has a molecular weight of 251.76 g/mol, XLogP of 4.20, 4 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-1-amine is sourced from PubChem (CID 81047415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).