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

C16H16ClNO — CID 104854209

IUPACN-[(4-chloro-2-methylphenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine
SMILESCc1cc(Cl)ccc1CNc1ccc2c(c1)CCO2
InChIInChI=1S/C16H16ClNO/c1-11-8-14(17)3-2-13(11)10-18-15-4-5-16-12(9-15)6-7-19-16/h2-5,8-9,18H,6-7,10H2,1H3
InChIKeySBZCOHFYYRPAOD-UHFFFAOYSA-N
MW273.76 g/mol
LogP4.20
Rot. Bonds3

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

N-[(4-chloro-2-methylphenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine (PubChem CID 104854209) has the molecular formula C16H16ClNO and a molecular weight of 273.76 g/mol. Its IUPAC name is N-[(4-chloro-2-methylphenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine.

Molecular Properties

Compound NameN-[(4-chloro-2-methylphenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine
PubChem CID104854209
Molecular FormulaC16H16ClNO
Molecular Weight273.76 g/mol
Exact Mass273.09
IUPAC NameN-[(4-chloro-2-methylphenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine
SMILESCc1cc(Cl)ccc1CNc1ccc2c(c1)CCO2
InChIInChI=1S/C16H16ClNO/c1-11-8-14(17)3-2-13(11)10-18-15-4-5-16-12(9-15)6-7-19-16/h2-5,8-9,18H,6-7,10H2,1H3
InChIKeySBZCOHFYYRPAOD-UHFFFAOYSA-N
XLogP4.20
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.76
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[(5-chloro-2-fluorophenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine
CID 115762404
N-[(2,3-dichlorophenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine
CID 43732600
N-[(4-bromo-2-fluorophenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine
CID 43426557
3-chloro-N-[(4-chloro-2-methylphenyl)methyl]-4-methylaniline
CID 114075337
N-[(3,4-difluorophenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine
CID 43732631
N-[(3-bromo-4-methylphenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine
CID 105401308
N-(pyridin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-amine
CID 43732659
N-(1,3-benzodioxol-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-amine
CID 43732597
N-[(3-methylphenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine
CID 43426553
N-[(5-ethylthiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran-5-amine
CID 62345020
3-bromo-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-methylaniline
CID 63333075
N-(2-methylpropyl)-2,3-dihydro-1-benzofuran-5-amine
CID 43732657

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2-methylphenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine?
The IUPAC name of N-[(4-chloro-2-methylphenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine (CID 104854209) is N-[(4-chloro-2-methylphenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine.
What is the SMILES notation for N-[(4-chloro-2-methylphenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine?
The canonical SMILES for N-[(4-chloro-2-methylphenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine is Cc1cc(Cl)ccc1CNc1ccc2c(c1)CCO2.
What is the InChIKey of N-[(4-chloro-2-methylphenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine?
The InChIKey is SBZCOHFYYRPAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO/c1-11-8-14(17)3-2-13(11)10-18-15-4-5-16-12(9-15)6-7-19-16/h2-5,8-9,18H,6-7,10H2,1H3.
What are the key properties of N-[(4-chloro-2-methylphenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine?
N-[(4-chloro-2-methylphenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine has a molecular weight of 273.76 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-[(4-chloro-2-methylphenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine is sourced from PubChem (CID 104854209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).