(1S,3S)-1,3-bis(2,6-dichloro-4-methoxyphenyl)propane-1,3-diamine

C17H18Cl4N2O2 — CID 131850438

IUPAC(1S,3S)-1,3-bis(2,6-dichloro-4-methoxyphenyl)propane-1,3-diamine
SMILESCOc1cc(Cl)c([C@@H](N)C[C@H](N)c2c(Cl)cc(OC)cc2Cl)c(Cl)c1
InChIInChI=1S/C17H18Cl4N2O2/c1-24-8-3-10(18)16(11(19)4-8)14(22)7-15(23)17-12(20)5-9(25-2)6-13(17)21/h3-6,14-15H,7,22-23H2,1-2H3/t14-,15-/m0/s1
InChIKeyXYWTULKTWZMWCI-GJZGRUSLSA-N
MW424.16 g/mol
LogP5.41
Rot. Bonds6

About (1S,3S)-1,3-bis(2,6-dichloro-4-methoxyphenyl)propane-1,3-diamine

(1S,3S)-1,3-bis(2,6-dichloro-4-methoxyphenyl)propane-1,3-diamine (PubChem CID 131850438) has the molecular formula C17H18Cl4N2O2 and a molecular weight of 424.16 g/mol. Its IUPAC name is (1S,3S)-1,3-bis(2,6-dichloro-4-methoxyphenyl)propane-1,3-diamine.

Molecular Properties

Compound Name(1S,3S)-1,3-bis(2,6-dichloro-4-methoxyphenyl)propane-1,3-diamine
PubChem CID131850438
Molecular FormulaC17H18Cl4N2O2
Molecular Weight424.16 g/mol
Exact Mass422.01
IUPAC Name(1S,3S)-1,3-bis(2,6-dichloro-4-methoxyphenyl)propane-1,3-diamine
SMILESCOc1cc(Cl)c([C@@H](N)C[C@H](N)c2c(Cl)cc(OC)cc2Cl)c(Cl)c1
InChIInChI=1S/C17H18Cl4N2O2/c1-24-8-3-10(18)16(11(19)4-8)14(22)7-15(23)17-12(20)5-9(25-2)6-13(17)21/h3-6,14-15H,7,22-23H2,1-2H3/t14-,15-/m0/s1
InChIKeyXYWTULKTWZMWCI-GJZGRUSLSA-N
XLogP5.41
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.16
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-amino-2-hydroxyethyl)-6-chloro-4-methoxyphenol
CID 83887856
(2S)-2-amino-2-(2-chloro-4-methoxyphenyl)ethanol
CID 66514098
1-(4-methoxy-2,6-dimethylphenyl)-3-methylbutan-1-amine
CID 82048906
(1S)-3,3-difluoro-1-(2,4,6-trimethoxyphenyl)propan-1-amine;hydrochloride
CID 171312905
2-(2,6-dichloro-4-methoxyphenyl)ethanamine
CID 82616097
3-chloro-1-(2-chloro-4-methoxyphenyl)propan-1-amine
CID 116937731
3-(2-chloro-6-fluoro-4-methoxyphenyl)butan-1-amine
CID 84795108
(2S)-2-amino-2-(2,6-difluoro-4-methoxyphenyl)ethanol;hydrochloride
CID 171215809
(2-chloro-4-methoxyphenyl)methanediamine
CID 116939187
3-amino-3-(2-chloro-4-methoxyphenyl)propan-1-ol
CID 82284820
(1S)-1-(2,4,6-trimethoxyphenyl)ethane-1,2-diamine;hydrochloride
CID 171201024
chloro-(2-chloro-4-methoxyphenyl)methanamine
CID 116947787

Frequently Asked Questions

What is the IUPAC name of (1S,3S)-1,3-bis(2,6-dichloro-4-methoxyphenyl)propane-1,3-diamine?
The IUPAC name of (1S,3S)-1,3-bis(2,6-dichloro-4-methoxyphenyl)propane-1,3-diamine (CID 131850438) is (1S,3S)-1,3-bis(2,6-dichloro-4-methoxyphenyl)propane-1,3-diamine.
What is the SMILES notation for (1S,3S)-1,3-bis(2,6-dichloro-4-methoxyphenyl)propane-1,3-diamine?
The canonical SMILES for (1S,3S)-1,3-bis(2,6-dichloro-4-methoxyphenyl)propane-1,3-diamine is COc1cc(Cl)c([C@@H](N)C[C@H](N)c2c(Cl)cc(OC)cc2Cl)c(Cl)c1.
What is the InChIKey of (1S,3S)-1,3-bis(2,6-dichloro-4-methoxyphenyl)propane-1,3-diamine?
The InChIKey is XYWTULKTWZMWCI-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H18Cl4N2O2/c1-24-8-3-10(18)16(11(19)4-8)14(22)7-15(23)17-12(20)5-9(25-2)6-13(17)21/h3-6,14-15H,7,22-23H2,1-2H3/t14-,15-/m0/s1.
What are the key properties of (1S,3S)-1,3-bis(2,6-dichloro-4-methoxyphenyl)propane-1,3-diamine?
(1S,3S)-1,3-bis(2,6-dichloro-4-methoxyphenyl)propane-1,3-diamine has a molecular weight of 424.16 g/mol, XLogP of 5.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S)-1,3-bis(2,6-dichloro-4-methoxyphenyl)propane-1,3-diamine is sourced from PubChem (CID 131850438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).