N-(3-chloro-4-methylphenyl)-1-(2,3-dihydro-1-benzofuran-5-yl)ethane-1,2-diamine

C17H19ClN2O — CID 104721726

IUPACN-(3-chloro-4-methylphenyl)-1-(2,3-dihydro-1-benzofuran-5-yl)ethane-1,2-diamine
SMILESCc1ccc(NC(CN)c2ccc3c(c2)CCO3)cc1Cl
InChIInChI=1S/C17H19ClN2O/c1-11-2-4-14(9-15(11)18)20-16(10-19)12-3-5-17-13(8-12)6-7-21-17/h2-5,8-9,16,20H,6-7,10,19H2,1H3
InChIKeyNKGUJTWIDTYGBM-UHFFFAOYSA-N
MW302.81 g/mol
LogP3.70
Rot. Bonds4

About N-(3-chloro-4-methylphenyl)-1-(2,3-dihydro-1-benzofuran-5-yl)ethane-1,2-diamine

N-(3-chloro-4-methylphenyl)-1-(2,3-dihydro-1-benzofuran-5-yl)ethane-1,2-diamine (PubChem CID 104721726) has the molecular formula C17H19ClN2O and a molecular weight of 302.81 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-1-(2,3-dihydro-1-benzofuran-5-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-1-(2,3-dihydro-1-benzofuran-5-yl)ethane-1,2-diamine
PubChem CID104721726
Molecular FormulaC17H19ClN2O
Molecular Weight302.81 g/mol
Exact Mass302.12
IUPAC NameN-(3-chloro-4-methylphenyl)-1-(2,3-dihydro-1-benzofuran-5-yl)ethane-1,2-diamine
SMILESCc1ccc(NC(CN)c2ccc3c(c2)CCO3)cc1Cl
InChIInChI=1S/C17H19ClN2O/c1-11-2-4-14(9-15(11)18)20-16(10-19)12-3-5-17-13(8-12)6-7-21-17/h2-5,8-9,16,20H,6-7,10,19H2,1H3
InChIKeyNKGUJTWIDTYGBM-UHFFFAOYSA-N
XLogP3.70
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.81
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-chloro-4-methylphenyl)-1-(3,4-dichlorophenyl)ethane-1,2-diamine
CID 104721774
N-(3-chloro-5-fluorophenyl)-1-(2,3-dihydro-1-benzofuran-5-yl)ethane-1,2-diamine
CID 107364594
1-(2,3-dihydro-1-benzofuran-5-yl)-N-propylethane-1,2-diamine
CID 62065655
5-[chloro-(3-chloro-4-methylphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 63429924
N-(3-chloro-4-methylphenyl)-1-(4-fluoro-3-methylphenyl)ethane-1,2-diamine
CID 104721816
1-(3-chloro-4-methylphenyl)-N-(4-methylphenyl)ethane-1,2-diamine
CID 106817471
N-(3-chloro-4-methylphenyl)-1-[4-(methoxymethyl)phenyl]ethane-1,2-diamine
CID 104721868
1-(2,3-dihydro-1-benzofuran-5-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine
CID 65379062
N-[1-(4-ethylphenyl)propyl]-2,3-dihydro-1-benzofuran-5-amine
CID 43732589
2,6-dichloro-4-[1-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]phenol
CID 107678862
1-(2,3-dihydro-1-benzofuran-5-yl)-3-methyl-N-propylbutan-1-amine
CID 43495458
2-(3,4-dichlorophenyl)-1-(2,3-dihydro-1-benzofuran-5-yl)-N-methylethanamine
CID 63044758

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-1-(2,3-dihydro-1-benzofuran-5-yl)ethane-1,2-diamine?
The IUPAC name of N-(3-chloro-4-methylphenyl)-1-(2,3-dihydro-1-benzofuran-5-yl)ethane-1,2-diamine (CID 104721726) is N-(3-chloro-4-methylphenyl)-1-(2,3-dihydro-1-benzofuran-5-yl)ethane-1,2-diamine.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-1-(2,3-dihydro-1-benzofuran-5-yl)ethane-1,2-diamine?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-1-(2,3-dihydro-1-benzofuran-5-yl)ethane-1,2-diamine is Cc1ccc(NC(CN)c2ccc3c(c2)CCO3)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-1-(2,3-dihydro-1-benzofuran-5-yl)ethane-1,2-diamine?
The InChIKey is NKGUJTWIDTYGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O/c1-11-2-4-14(9-15(11)18)20-16(10-19)12-3-5-17-13(8-12)6-7-21-17/h2-5,8-9,16,20H,6-7,10,19H2,1H3.
What are the key properties of N-(3-chloro-4-methylphenyl)-1-(2,3-dihydro-1-benzofuran-5-yl)ethane-1,2-diamine?
N-(3-chloro-4-methylphenyl)-1-(2,3-dihydro-1-benzofuran-5-yl)ethane-1,2-diamine has a molecular weight of 302.81 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-1-(2,3-dihydro-1-benzofuran-5-yl)ethane-1,2-diamine is sourced from PubChem (CID 104721726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).