1-N-benzyl-2-iodo-1-N-propylbenzene-1,4-diamine

C16H19IN2 — CID 66095594

IUPAC1-N-benzyl-2-iodo-1-N-propylbenzene-1,4-diamine
SMILESCCCN(Cc1ccccc1)c1ccc(N)cc1I
InChIInChI=1S/C16H19IN2/c1-2-10-19(12-13-6-4-3-5-7-13)16-9-8-14(18)11-15(16)17/h3-9,11H,2,10,12,18H2,1H3
InChIKeyZUBAGQAGJPXXJG-UHFFFAOYSA-N
MW366.25 g/mol
LogP4.29
Rot. Bonds5

About 1-N-benzyl-2-iodo-1-N-propylbenzene-1,4-diamine

1-N-benzyl-2-iodo-1-N-propylbenzene-1,4-diamine (PubChem CID 66095594) has the molecular formula C16H19IN2 and a molecular weight of 366.25 g/mol. Its IUPAC name is 1-N-benzyl-2-iodo-1-N-propylbenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-benzyl-2-iodo-1-N-propylbenzene-1,4-diamine
PubChem CID66095594
Molecular FormulaC16H19IN2
Molecular Weight366.25 g/mol
Exact Mass366.06
IUPAC Name1-N-benzyl-2-iodo-1-N-propylbenzene-1,4-diamine
SMILESCCCN(Cc1ccccc1)c1ccc(N)cc1I
InChIInChI=1S/C16H19IN2/c1-2-10-19(12-13-6-4-3-5-7-13)16-9-8-14(18)11-15(16)17/h3-9,11H,2,10,12,18H2,1H3
InChIKeyZUBAGQAGJPXXJG-UHFFFAOYSA-N
XLogP4.29
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.25
LogP ≤ 54.29
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': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-N-benzyl-1-N-cyclopropyl-2-iodobenzene-1,4-diamine
CID 66094976
3-amino-4-[benzyl(propyl)amino]benzonitrile
CID 43587707
2-[3-amino-4-[benzyl(propyl)amino]phenyl]acetic acid
CID 165460297
N-benzyl-N-propylaniline
CID 14671265
3-N-benzyl-3-N-ethyl-4-methylbenzene-1,3-diamine
CID 62589958
2-[(3-aminophenyl)methyl-propylamino]benzamide
CID 60876866
4-N-[(4-iodophenyl)methyl]-4-N-propylbenzene-1,4-diamine
CID 65477008
5-amino-2-[benzyl(ethyl)amino]benzamide
CID 61307466
4-N-benzyl-2-methyl-4-N-propylbenzene-1,4-diamine
CID 43587676
2-N-benzyl-3-bromo-2-N-propylpyridine-2,5-diamine
CID 79531545
2-iodo-1-N-methyl-1-N-[(3-methylphenyl)methyl]benzene-1,4-diamine
CID 66093340
2-(aminomethyl)-N-benzyl-3-fluoro-N-propylaniline
CID 79517983

Frequently Asked Questions

What is the IUPAC name of 1-N-benzyl-2-iodo-1-N-propylbenzene-1,4-diamine?
The IUPAC name of 1-N-benzyl-2-iodo-1-N-propylbenzene-1,4-diamine (CID 66095594) is 1-N-benzyl-2-iodo-1-N-propylbenzene-1,4-diamine.
What is the SMILES notation for 1-N-benzyl-2-iodo-1-N-propylbenzene-1,4-diamine?
The canonical SMILES for 1-N-benzyl-2-iodo-1-N-propylbenzene-1,4-diamine is CCCN(Cc1ccccc1)c1ccc(N)cc1I.
What is the InChIKey of 1-N-benzyl-2-iodo-1-N-propylbenzene-1,4-diamine?
The InChIKey is ZUBAGQAGJPXXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19IN2/c1-2-10-19(12-13-6-4-3-5-7-13)16-9-8-14(18)11-15(16)17/h3-9,11H,2,10,12,18H2,1H3.
What are the key properties of 1-N-benzyl-2-iodo-1-N-propylbenzene-1,4-diamine?
1-N-benzyl-2-iodo-1-N-propylbenzene-1,4-diamine has a molecular weight of 366.25 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-benzyl-2-iodo-1-N-propylbenzene-1,4-diamine is sourced from PubChem (CID 66095594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).