5-chloro-4-methyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pentan-1-amine

C16H24ClNO — CID 106153636

IUPAC5-chloro-4-methyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pentan-1-amine
SMILESCc1ccc2c(c1)CC(CNCCCC(C)CCl)O2
InChIInChI=1S/C16H24ClNO/c1-12-5-6-16-14(8-12)9-15(19-16)11-18-7-3-4-13(2)10-17/h5-6,8,13,15,18H,3-4,7,9-11H2,1-2H3
InChIKeyDKGQZFDJAWBRIN-UHFFFAOYSA-N
MW281.83 g/mol
LogP3.54
Rot. Bonds7

About 5-chloro-4-methyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pentan-1-amine

5-chloro-4-methyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pentan-1-amine (PubChem CID 106153636) has the molecular formula C16H24ClNO and a molecular weight of 281.83 g/mol. Its IUPAC name is 5-chloro-4-methyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pentan-1-amine.

Molecular Properties

Compound Name5-chloro-4-methyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pentan-1-amine
PubChem CID106153636
Molecular FormulaC16H24ClNO
Molecular Weight281.83 g/mol
Exact Mass281.15
IUPAC Name5-chloro-4-methyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pentan-1-amine
SMILESCc1ccc2c(c1)CC(CNCCCC(C)CCl)O2
InChIInChI=1S/C16H24ClNO/c1-12-5-6-16-14(8-12)9-15(19-16)11-18-7-3-4-13(2)10-17/h5-6,8,13,15,18H,3-4,7,9-11H2,1-2H3
InChIKeyDKGQZFDJAWBRIN-UHFFFAOYSA-N
XLogP3.54
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.83
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N'-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]propane-1,3-diamine
CID 66360006
4-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylamino]butan-1-ol
CID 106841886
2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylamino]ethanol
CID 66359994
N',N'-diethyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]propane-1,3-diamine
CID 66361145
N'-ethyl-N'-methyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]ethane-1,2-diamine
CID 66361548
N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-phenylethanamine
CID 66360372
3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylamino]propanamide
CID 66361152
1-chloro-4,4-dimethyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pentan-3-amine
CID 106354005
N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 106429606
N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-thiophen-2-ylethanamine
CID 66361339
N-ethyl-4-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)butan-1-amine
CID 66393308
N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(5-methyl-1,2,4-oxadiazol-3-yl)ethanamine
CID 106416267

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-methyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pentan-1-amine?
The IUPAC name of 5-chloro-4-methyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pentan-1-amine (CID 106153636) is 5-chloro-4-methyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pentan-1-amine.
What is the SMILES notation for 5-chloro-4-methyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pentan-1-amine?
The canonical SMILES for 5-chloro-4-methyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pentan-1-amine is Cc1ccc2c(c1)CC(CNCCCC(C)CCl)O2.
What is the InChIKey of 5-chloro-4-methyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pentan-1-amine?
The InChIKey is DKGQZFDJAWBRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNO/c1-12-5-6-16-14(8-12)9-15(19-16)11-18-7-3-4-13(2)10-17/h5-6,8,13,15,18H,3-4,7,9-11H2,1-2H3.
What are the key properties of 5-chloro-4-methyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pentan-1-amine?
5-chloro-4-methyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pentan-1-amine has a molecular weight of 281.83 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-methyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pentan-1-amine is sourced from PubChem (CID 106153636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).