4-N-butyl-4-N-(3-chloropropyl)-1-N-iodobenzene-1,4-diamine

C13H20ClIN2 — CID 142213153

IUPAC4-N-butyl-4-N-(3-chloropropyl)-1-N-iodobenzene-1,4-diamine
SMILESCCCCN(CCCCl)c1ccc(NI)cc1
InChIInChI=1S/C13H20ClIN2/c1-2-3-10-17(11-4-9-14)13-7-5-12(16-15)6-8-13/h5-8,16H,2-4,9-11H2,1H3
InChIKeyHYBSMPVDDHIWDD-UHFFFAOYSA-N
MW366.67 g/mol
LogP4.68
Rot. Bonds8

About 4-N-butyl-4-N-(3-chloropropyl)-1-N-iodobenzene-1,4-diamine

4-N-butyl-4-N-(3-chloropropyl)-1-N-iodobenzene-1,4-diamine (PubChem CID 142213153) has the molecular formula C13H20ClIN2 and a molecular weight of 366.67 g/mol. Its IUPAC name is 4-N-butyl-4-N-(3-chloropropyl)-1-N-iodobenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-butyl-4-N-(3-chloropropyl)-1-N-iodobenzene-1,4-diamine
PubChem CID142213153
Molecular FormulaC13H20ClIN2
Molecular Weight366.67 g/mol
Exact Mass366.04
IUPAC Name4-N-butyl-4-N-(3-chloropropyl)-1-N-iodobenzene-1,4-diamine
SMILESCCCCN(CCCCl)c1ccc(NI)cc1
InChIInChI=1S/C13H20ClIN2/c1-2-3-10-17(11-4-9-14)13-7-5-12(16-15)6-8-13/h5-8,16H,2-4,9-11H2,1H3
InChIKeyHYBSMPVDDHIWDD-UHFFFAOYSA-N
XLogP4.68
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.67
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

1-N-butyl-4-N-[4-[4-(butylamino)-N-[4-(dibutylamino)phenyl]anilino]phenyl]benzene-1,4-diamine
CID 139438578
1-N,1-N,4-N,4-N-tetraoctylbenzene-1,4-diamine
CID 71367267
N,N-dibutyl-4-phosphanylaniline
CID 175417850
N,N-dibutyl-4-[[4-(dibutylamino)phenyl]methyl]aniline
CID 67427433
N,N-dibutyl-4-fluoroaniline
CID 15399711
[4-(dibutylamino)phenyl]boronic acid
CID 130141719
4-butoxy-N,N-bis(2-chloroethyl)aniline;hydrochloride
CID 23620080
1-N,1-N-dibutyl-4-N,4-N-bis[4-[butyl(4,4,4-trifluorobutyl)amino]phenyl]benzene-1,4-diamine
CID 58480980
tris[4-(dibutylamino)phenyl]azanium hexafluorophosphate
CID 172867632
4-(dibutylamino)benzaldehyde
CID 605391
4-[4-(dibutylamino)phenyl]aniline
CID 174369648
[4-[4-(dibutylamino)phenyl]phenyl]boronic acid
CID 70971873

Frequently Asked Questions

What is the IUPAC name of 4-N-butyl-4-N-(3-chloropropyl)-1-N-iodobenzene-1,4-diamine?
The IUPAC name of 4-N-butyl-4-N-(3-chloropropyl)-1-N-iodobenzene-1,4-diamine (CID 142213153) is 4-N-butyl-4-N-(3-chloropropyl)-1-N-iodobenzene-1,4-diamine.
What is the SMILES notation for 4-N-butyl-4-N-(3-chloropropyl)-1-N-iodobenzene-1,4-diamine?
The canonical SMILES for 4-N-butyl-4-N-(3-chloropropyl)-1-N-iodobenzene-1,4-diamine is CCCCN(CCCCl)c1ccc(NI)cc1.
What is the InChIKey of 4-N-butyl-4-N-(3-chloropropyl)-1-N-iodobenzene-1,4-diamine?
The InChIKey is HYBSMPVDDHIWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClIN2/c1-2-3-10-17(11-4-9-14)13-7-5-12(16-15)6-8-13/h5-8,16H,2-4,9-11H2,1H3.
What are the key properties of 4-N-butyl-4-N-(3-chloropropyl)-1-N-iodobenzene-1,4-diamine?
4-N-butyl-4-N-(3-chloropropyl)-1-N-iodobenzene-1,4-diamine has a molecular weight of 366.67 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-butyl-4-N-(3-chloropropyl)-1-N-iodobenzene-1,4-diamine is sourced from PubChem (CID 142213153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).