2-[1-(3-chloro-4-fluorophenyl)-6-(diaminomethylideneamino)hexyl]guanidine

C14H22ClFN6 — CID 163782596

IUPAC2-[1-(3-chloro-4-fluorophenyl)-6-(diaminomethylideneamino)hexyl]guanidine
SMILESNC(N)=NCCCCCC(N=C(N)N)c1ccc(F)c(Cl)c1
InChIInChI=1S/C14H22ClFN6/c15-10-8-9(5-6-11(10)16)12(22-14(19)20)4-2-1-3-7-21-13(17)18/h5-6,8,12H,1-4,7H2,(H4,17,18,21)(H4,19,20,22)
InChIKeyMPVMHHVXOFBVBA-UHFFFAOYSA-N
MW328.82 g/mol
LogP1.63
Rot. Bonds8

About 2-[1-(3-chloro-4-fluorophenyl)-6-(diaminomethylideneamino)hexyl]guanidine

2-[1-(3-chloro-4-fluorophenyl)-6-(diaminomethylideneamino)hexyl]guanidine (PubChem CID 163782596) has the molecular formula C14H22ClFN6 and a molecular weight of 328.82 g/mol. Its IUPAC name is 2-[1-(3-chloro-4-fluorophenyl)-6-(diaminomethylideneamino)hexyl]guanidine.

Molecular Properties

Compound Name2-[1-(3-chloro-4-fluorophenyl)-6-(diaminomethylideneamino)hexyl]guanidine
PubChem CID163782596
Molecular FormulaC14H22ClFN6
Molecular Weight328.82 g/mol
Exact Mass328.16
IUPAC Name2-[1-(3-chloro-4-fluorophenyl)-6-(diaminomethylideneamino)hexyl]guanidine
SMILESNC(N)=NCCCCCC(N=C(N)N)c1ccc(F)c(Cl)c1
InChIInChI=1S/C14H22ClFN6/c15-10-8-9(5-6-11(10)16)12(22-14(19)20)4-2-1-3-7-21-13(17)18/h5-6,8,12H,1-4,7H2,(H4,17,18,21)(H4,19,20,22)
InChIKeyMPVMHHVXOFBVBA-UHFFFAOYSA-N
XLogP1.63
TPSA128.80 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.82
LogP ≤ 51.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(3-chloro-4-fluorophenyl)nonan-1-ol
CID 63414052
(4S)-4-amino-4-(3-chloro-4-fluorophenyl)butan-1-ol
CID 171220953
(1S)-3-amino-1-(3-chloro-4-fluorophenyl)propan-1-ol
CID 96845808
2-[1-(4-chlorophenyl)-2-hydroxyethyl]guanidine
CID 130927020
(1R)-1-(3-chloro-4-fluorophenyl)butane-1,4-diamine;hydrochloride
CID 171201385
3-amino-3-(3-chloro-4-fluorophenyl)propan-1-ol
CID 64814499
2-amino-2-(3-chloro-4-fluorophenyl)ethanol
CID 3564183
1,3-diamino-1-(3-chloro-4-fluorophenyl)propan-2-ol
CID 116942560
1-(3-chloro-4-fluorophenyl)decylhydrazine
CID 105218123
(1R)-2-azido-1-(3-chloro-4-fluorophenyl)ethanol
CID 83093429
(1S)-1-(3-chloro-4-fluorophenyl)-3-fluoropropan-1-amine
CID 131492690
1-(3-chloro-4-fluorophenyl)-N-methylnonan-1-amine
CID 63418571

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chloro-4-fluorophenyl)-6-(diaminomethylideneamino)hexyl]guanidine?
The IUPAC name of 2-[1-(3-chloro-4-fluorophenyl)-6-(diaminomethylideneamino)hexyl]guanidine (CID 163782596) is 2-[1-(3-chloro-4-fluorophenyl)-6-(diaminomethylideneamino)hexyl]guanidine.
What is the SMILES notation for 2-[1-(3-chloro-4-fluorophenyl)-6-(diaminomethylideneamino)hexyl]guanidine?
The canonical SMILES for 2-[1-(3-chloro-4-fluorophenyl)-6-(diaminomethylideneamino)hexyl]guanidine is NC(N)=NCCCCCC(N=C(N)N)c1ccc(F)c(Cl)c1.
What is the InChIKey of 2-[1-(3-chloro-4-fluorophenyl)-6-(diaminomethylideneamino)hexyl]guanidine?
The InChIKey is MPVMHHVXOFBVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClFN6/c15-10-8-9(5-6-11(10)16)12(22-14(19)20)4-2-1-3-7-21-13(17)18/h5-6,8,12H,1-4,7H2,(H4,17,18,21)(H4,19,20,22).
What are the key properties of 2-[1-(3-chloro-4-fluorophenyl)-6-(diaminomethylideneamino)hexyl]guanidine?
2-[1-(3-chloro-4-fluorophenyl)-6-(diaminomethylideneamino)hexyl]guanidine has a molecular weight of 328.82 g/mol, XLogP of 1.63, 8 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chloro-4-fluorophenyl)-6-(diaminomethylideneamino)hexyl]guanidine is sourced from PubChem (CID 163782596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).