N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]hex-1-yn-3-amine

C15H18ClNO — CID 106230137

IUPACN-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]hex-1-yn-3-amine
SMILESC#CC(CCC)NCc1cc(Cl)cc2c1OCC2
InChIInChI=1S/C15H18ClNO/c1-3-5-14(4-2)17-10-12-9-13(16)8-11-6-7-18-15(11)12/h2,8-9,14,17H,3,5-7,10H2,1H3
InChIKeySJZGCEVPFCMBEQ-UHFFFAOYSA-N
MW263.77 g/mol
LogP3.17
Rot. Bonds5

About N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]hex-1-yn-3-amine

N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]hex-1-yn-3-amine (PubChem CID 106230137) has the molecular formula C15H18ClNO and a molecular weight of 263.77 g/mol. Its IUPAC name is N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]hex-1-yn-3-amine.

Molecular Properties

Compound NameN-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]hex-1-yn-3-amine
PubChem CID106230137
Molecular FormulaC15H18ClNO
Molecular Weight263.77 g/mol
Exact Mass263.11
IUPAC NameN-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]hex-1-yn-3-amine
SMILESC#CC(CCC)NCc1cc(Cl)cc2c1OCC2
InChIInChI=1S/C15H18ClNO/c1-3-5-14(4-2)17-10-12-9-13(16)8-11-6-7-18-15(11)12/h2,8-9,14,17H,3,5-7,10H2,1H3
InChIKeySJZGCEVPFCMBEQ-UHFFFAOYSA-N
XLogP3.17
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.77
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-methylbutan-1-ol
CID 114982869
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-propylbutan-2-amine
CID 113403548
3-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]-4,4-dimethylpentan-1-ol
CID 104628122
5-chloro-7-(4-chloroheptyl)-2,3-dihydro-1-benzofuran
CID 113403748
N-[(2,4-dichlorophenyl)methyl]hex-1-yn-3-amine
CID 106226010
N-[(4-chloro-2-fluorophenyl)methyl]hex-1-yn-3-amine
CID 106227209
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-ethyl-3-methylbutan-2-amine
CID 113403546
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)octan-2-amine
CID 105031486
5-chloro-7-(2-chloropropyl)-2,3-dihydro-1-benzofuran
CID 126973912
N-[(4-chlorothiophen-2-yl)methyl]hex-1-yn-3-amine
CID 106227166
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-[(1-methylcyclopropyl)methyl]methanamine
CID 113381750
3-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-ethyl-1,1,1-trifluoropropan-2-amine
CID 105031458

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]hex-1-yn-3-amine?
The IUPAC name of N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]hex-1-yn-3-amine (CID 106230137) is N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]hex-1-yn-3-amine.
What is the SMILES notation for N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]hex-1-yn-3-amine?
The canonical SMILES for N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]hex-1-yn-3-amine is C#CC(CCC)NCc1cc(Cl)cc2c1OCC2.
What is the InChIKey of N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]hex-1-yn-3-amine?
The InChIKey is SJZGCEVPFCMBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO/c1-3-5-14(4-2)17-10-12-9-13(16)8-11-6-7-18-15(11)12/h2,8-9,14,17H,3,5-7,10H2,1H3.
What are the key properties of N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]hex-1-yn-3-amine?
N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]hex-1-yn-3-amine has a molecular weight of 263.77 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]hex-1-yn-3-amine is sourced from PubChem (CID 106230137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).