N'-[(3-chloro-4-ethoxyphenyl)methyl]-N'-methylethane-1,2-diamine

C12H19ClN2O — CID 98784191

IUPACN'-[(3-chloro-4-ethoxyphenyl)methyl]-N'-methylethane-1,2-diamine
SMILESCCOc1ccc(CN(C)CCN)cc1Cl
InChIInChI=1S/C12H19ClN2O/c1-3-16-12-5-4-10(8-11(12)13)9-15(2)7-6-14/h4-5,8H,3,6-7,9,14H2,1-2H3
InChIKeyPBEOTUGYMBOCGY-UHFFFAOYSA-N
MW242.75 g/mol
LogP2.13
Rot. Bonds6

About N'-[(3-chloro-4-ethoxyphenyl)methyl]-N'-methylethane-1,2-diamine

N'-[(3-chloro-4-ethoxyphenyl)methyl]-N'-methylethane-1,2-diamine (PubChem CID 98784191) has the molecular formula C12H19ClN2O and a molecular weight of 242.75 g/mol. Its IUPAC name is N'-[(3-chloro-4-ethoxyphenyl)methyl]-N'-methylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(3-chloro-4-ethoxyphenyl)methyl]-N'-methylethane-1,2-diamine
PubChem CID98784191
Molecular FormulaC12H19ClN2O
Molecular Weight242.75 g/mol
Exact Mass242.12
IUPAC NameN'-[(3-chloro-4-ethoxyphenyl)methyl]-N'-methylethane-1,2-diamine
SMILESCCOc1ccc(CN(C)CCN)cc1Cl
InChIInChI=1S/C12H19ClN2O/c1-3-16-12-5-4-10(8-11(12)13)9-15(2)7-6-14/h4-5,8H,3,6-7,9,14H2,1-2H3
InChIKeyPBEOTUGYMBOCGY-UHFFFAOYSA-N
XLogP2.13
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.75
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N'-[(4-ethoxy-3-methylphenyl)methyl]-N'-methylethane-1,2-diamine
CID 98783803
N'-[(3,4-dichlorophenyl)methyl]-N'-methylethane-1,2-diamine
CID 43373737
N'-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N'-methylethane-1,2-diamine
CID 55104178
3-(3-chloro-4-ethoxyphenyl)-N,N-dimethylpropan-1-amine
CID 170866526
2-(3-chloro-4-ethoxyphenyl)-N-(methoxymethyl)-N-methylethanamine
CID 115259026
2-(3-chloro-4-ethoxyphenyl)-N-methylacetohydrazide
CID 116844806
N'-[(4-chloro-3-fluorophenyl)methyl]-N'-methylethane-1,2-diamine
CID 62680595
N'-[(3,4-dimethoxyphenyl)methyl]-N'-methylethane-1,2-diamine
CID 43373768
N-(2-aminoethyl)-2-(3-chloro-4-ethoxyphenyl)acetamide
CID 95464919
1-[2-(3-chloro-4-ethoxyphenyl)ethyl]-1-methylurea
CID 115168646
1-[(3-chloro-4-ethoxyphenyl)methyl]-1,3-dimethylurea
CID 115169236
N'-[(3-ethyl-4-methoxyphenyl)methyl]-N'-methylethane-1,2-diamine
CID 95445406

Frequently Asked Questions

What is the IUPAC name of N'-[(3-chloro-4-ethoxyphenyl)methyl]-N'-methylethane-1,2-diamine?
The IUPAC name of N'-[(3-chloro-4-ethoxyphenyl)methyl]-N'-methylethane-1,2-diamine (CID 98784191) is N'-[(3-chloro-4-ethoxyphenyl)methyl]-N'-methylethane-1,2-diamine.
What is the SMILES notation for N'-[(3-chloro-4-ethoxyphenyl)methyl]-N'-methylethane-1,2-diamine?
The canonical SMILES for N'-[(3-chloro-4-ethoxyphenyl)methyl]-N'-methylethane-1,2-diamine is CCOc1ccc(CN(C)CCN)cc1Cl.
What is the InChIKey of N'-[(3-chloro-4-ethoxyphenyl)methyl]-N'-methylethane-1,2-diamine?
The InChIKey is PBEOTUGYMBOCGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O/c1-3-16-12-5-4-10(8-11(12)13)9-15(2)7-6-14/h4-5,8H,3,6-7,9,14H2,1-2H3.
What are the key properties of N'-[(3-chloro-4-ethoxyphenyl)methyl]-N'-methylethane-1,2-diamine?
N'-[(3-chloro-4-ethoxyphenyl)methyl]-N'-methylethane-1,2-diamine has a molecular weight of 242.75 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-chloro-4-ethoxyphenyl)methyl]-N'-methylethane-1,2-diamine is sourced from PubChem (CID 98784191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).