2-[(2-chloro-4-methoxyphenyl)methyl]propane-1,3-diamine

C11H17ClN2O — CID 83942427

IUPAC2-[(2-chloro-4-methoxyphenyl)methyl]propane-1,3-diamine
SMILESCOc1ccc(CC(CN)CN)c(Cl)c1
InChIInChI=1S/C11H17ClN2O/c1-15-10-3-2-9(11(12)5-10)4-8(6-13)7-14/h2-3,5,8H,4,6-7,13-14H2,1H3
InChIKeyVHRAXEXATVCVOV-UHFFFAOYSA-N
MW228.72 g/mol
LogP1.42
Rot. Bonds5

About 2-[(2-chloro-4-methoxyphenyl)methyl]propane-1,3-diamine

2-[(2-chloro-4-methoxyphenyl)methyl]propane-1,3-diamine (PubChem CID 83942427) has the molecular formula C11H17ClN2O and a molecular weight of 228.72 g/mol. Its IUPAC name is 2-[(2-chloro-4-methoxyphenyl)methyl]propane-1,3-diamine.

Molecular Properties

Compound Name2-[(2-chloro-4-methoxyphenyl)methyl]propane-1,3-diamine
PubChem CID83942427
Molecular FormulaC11H17ClN2O
Molecular Weight228.72 g/mol
Exact Mass228.10
IUPAC Name2-[(2-chloro-4-methoxyphenyl)methyl]propane-1,3-diamine
SMILESCOc1ccc(CC(CN)CN)c(Cl)c1
InChIInChI=1S/C11H17ClN2O/c1-15-10-3-2-9(11(12)5-10)4-8(6-13)7-14/h2-3,5,8H,4,6-7,13-14H2,1H3
InChIKeyVHRAXEXATVCVOV-UHFFFAOYSA-N
XLogP1.42
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.72
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2-chloro-4-methoxyphenyl)methanamine
CID 22467642
ethyl 2-[(2-chloro-4-methoxyphenyl)methyl]-3-oxobutanoate
CID 58836585
2-(2-chloro-4-methoxyphenyl)ethanol
CID 66697098
N'-[2-(2-chloro-4-methoxyphenyl)ethyl]ethane-1,2-diamine
CID 115195439
4-(2-chloro-4-methoxyphenyl)-2,2-dimethylbutan-1-amine
CID 65305189
2-chloro-4-methoxy-1-(2,2,2-trifluoroethyl)benzene
CID 116932163
2-(2-chloro-4-methoxyphenyl)acetaldehyde
CID 55274760
2-[(2-bromo-5-methoxyphenyl)methyl]-3-(2-bromophenyl)propan-1-amine
CID 65326574
1-(3-bromopropyl)-2-chloro-4-methoxybenzene
CID 83942409
2-[(4-chloro-3-fluorophenyl)methyl]-3-(4-methoxyphenyl)propan-1-amine
CID 107897068
1-amino-3-[(2-chloro-4-methoxyphenyl)methyl]urea
CID 115192660
2-amino-N-[2-(2-chloro-4-methoxyphenyl)ethyl]acetamide
CID 96676269

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-methoxyphenyl)methyl]propane-1,3-diamine?
The IUPAC name of 2-[(2-chloro-4-methoxyphenyl)methyl]propane-1,3-diamine (CID 83942427) is 2-[(2-chloro-4-methoxyphenyl)methyl]propane-1,3-diamine.
What is the SMILES notation for 2-[(2-chloro-4-methoxyphenyl)methyl]propane-1,3-diamine?
The canonical SMILES for 2-[(2-chloro-4-methoxyphenyl)methyl]propane-1,3-diamine is COc1ccc(CC(CN)CN)c(Cl)c1.
What is the InChIKey of 2-[(2-chloro-4-methoxyphenyl)methyl]propane-1,3-diamine?
The InChIKey is VHRAXEXATVCVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2O/c1-15-10-3-2-9(11(12)5-10)4-8(6-13)7-14/h2-3,5,8H,4,6-7,13-14H2,1H3.
What are the key properties of 2-[(2-chloro-4-methoxyphenyl)methyl]propane-1,3-diamine?
2-[(2-chloro-4-methoxyphenyl)methyl]propane-1,3-diamine has a molecular weight of 228.72 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-methoxyphenyl)methyl]propane-1,3-diamine is sourced from PubChem (CID 83942427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).