1-[4-(2-aminopropyl)-2,3,5,6-tetrachlorophenyl]propan-2-amine

C12H16Cl4N2 — CID 170864520

IUPAC1-[4-(2-aminopropyl)-2,3,5,6-tetrachlorophenyl]propan-2-amine
SMILESCC(N)Cc1c(Cl)c(Cl)c(CC(C)N)c(Cl)c1Cl
InChIInChI=1S/C12H16Cl4N2/c1-5(17)3-7-9(13)11(15)8(4-6(2)18)12(16)10(7)14/h5-6H,3-4,17-18H2,1-2H3
InChIKeyMLEBRXGBMULKSR-UHFFFAOYSA-N
MW330.09 g/mol
LogP4.08
Rot. Bonds4

About 1-[4-(2-aminopropyl)-2,3,5,6-tetrachlorophenyl]propan-2-amine

1-[4-(2-aminopropyl)-2,3,5,6-tetrachlorophenyl]propan-2-amine (PubChem CID 170864520) has the molecular formula C12H16Cl4N2 and a molecular weight of 330.09 g/mol. Its IUPAC name is 1-[4-(2-aminopropyl)-2,3,5,6-tetrachlorophenyl]propan-2-amine.

Molecular Properties

Compound Name1-[4-(2-aminopropyl)-2,3,5,6-tetrachlorophenyl]propan-2-amine
PubChem CID170864520
Molecular FormulaC12H16Cl4N2
Molecular Weight330.09 g/mol
Exact Mass328.01
IUPAC Name1-[4-(2-aminopropyl)-2,3,5,6-tetrachlorophenyl]propan-2-amine
SMILESCC(N)Cc1c(Cl)c(Cl)c(CC(C)N)c(Cl)c1Cl
InChIInChI=1S/C12H16Cl4N2/c1-5(17)3-7-9(13)11(15)8(4-6(2)18)12(16)10(7)14/h5-6H,3-4,17-18H2,1-2H3
InChIKeyMLEBRXGBMULKSR-UHFFFAOYSA-N
XLogP4.08
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.09
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(3-chloro-2,4,6-trifluorophenyl)propan-2-amine
CID 117320924
4-(2-aminopropyl)-3-chloro-5-methylbenzene-1,2-diol
CID 117307437
4-(2-aminopropyl)-2-chloro-3,5-dimethylphenol
CID 117304826
3-(2-aminopropyl)-4-chloro-5-fluoro-2-methoxyphenol
CID 117339610
1-(4-chloro-2,3-dimethoxy-6-methylphenyl)propan-2-amine
CID 117361507
1-(3-chloro-2,5,6-trimethoxyphenyl)propan-2-amine
CID 117403670
1-(4-chloro-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)propan-2-amine
CID 115010670
1-(5-chloro-2,3-difluoro-6-methoxyphenyl)propan-2-amine
CID 83896789
1-(2,6-dichloro-3-nitrophenyl)propan-2-amine
CID 131531071
2-(2-aminopropyl)-4-chloro-3-methylphenol
CID 117288922
1-(4-chlorophenyl)propan-2-amine
CID 3127
1-(3-chloro-2-fluoro-5,6-dimethoxyphenyl)propan-2-amine
CID 117372461

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-aminopropyl)-2,3,5,6-tetrachlorophenyl]propan-2-amine?
The IUPAC name of 1-[4-(2-aminopropyl)-2,3,5,6-tetrachlorophenyl]propan-2-amine (CID 170864520) is 1-[4-(2-aminopropyl)-2,3,5,6-tetrachlorophenyl]propan-2-amine.
What is the SMILES notation for 1-[4-(2-aminopropyl)-2,3,5,6-tetrachlorophenyl]propan-2-amine?
The canonical SMILES for 1-[4-(2-aminopropyl)-2,3,5,6-tetrachlorophenyl]propan-2-amine is CC(N)Cc1c(Cl)c(Cl)c(CC(C)N)c(Cl)c1Cl.
What is the InChIKey of 1-[4-(2-aminopropyl)-2,3,5,6-tetrachlorophenyl]propan-2-amine?
The InChIKey is MLEBRXGBMULKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl4N2/c1-5(17)3-7-9(13)11(15)8(4-6(2)18)12(16)10(7)14/h5-6H,3-4,17-18H2,1-2H3.
What are the key properties of 1-[4-(2-aminopropyl)-2,3,5,6-tetrachlorophenyl]propan-2-amine?
1-[4-(2-aminopropyl)-2,3,5,6-tetrachlorophenyl]propan-2-amine has a molecular weight of 330.09 g/mol, XLogP of 4.08, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-aminopropyl)-2,3,5,6-tetrachlorophenyl]propan-2-amine is sourced from PubChem (CID 170864520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).