1-iodo-N-(3-methylbut-2-enyl)-1-(4-phenylmethoxyphenyl)ethane-1,2-diamine

C20H25IN2O — CID 70065777

IUPAC1-iodo-N-(3-methylbut-2-enyl)-1-(4-phenylmethoxyphenyl)ethane-1,2-diamine
SMILESCC(C)=CCNC(I)(CN)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C20H25IN2O/c1-16(2)12-13-23-20(21,15-22)18-8-10-19(11-9-18)24-14-17-6-4-3-5-7-17/h3-12,23H,13-15,22H2,1-2H3
InChIKeyLWWFYLMMTBIRCA-UHFFFAOYSA-N
MW436.34 g/mol
LogP4.37
Rot. Bonds8

About 1-iodo-N-(3-methylbut-2-enyl)-1-(4-phenylmethoxyphenyl)ethane-1,2-diamine

1-iodo-N-(3-methylbut-2-enyl)-1-(4-phenylmethoxyphenyl)ethane-1,2-diamine (PubChem CID 70065777) has the molecular formula C20H25IN2O and a molecular weight of 436.34 g/mol. Its IUPAC name is 1-iodo-N-(3-methylbut-2-enyl)-1-(4-phenylmethoxyphenyl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-iodo-N-(3-methylbut-2-enyl)-1-(4-phenylmethoxyphenyl)ethane-1,2-diamine
PubChem CID70065777
Molecular FormulaC20H25IN2O
Molecular Weight436.34 g/mol
Exact Mass436.10
IUPAC Name1-iodo-N-(3-methylbut-2-enyl)-1-(4-phenylmethoxyphenyl)ethane-1,2-diamine
SMILESCC(C)=CCNC(I)(CN)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C20H25IN2O/c1-16(2)12-13-23-20(21,15-22)18-8-10-19(11-9-18)24-14-17-6-4-3-5-7-17/h3-12,23H,13-15,22H2,1-2H3
InChIKeyLWWFYLMMTBIRCA-UHFFFAOYSA-N
XLogP4.37
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.34
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

1-(3-methylbut-2-enoxy)-4-phenylmethoxybenzene
CID 132530536
1-(2,4-dimethylpent-4-en-2-yl)-4-phenylmethoxybenzene
CID 146167604
1-methoxy-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 12029541
(2S)-2-hydroxy-2-(4-phenylmethoxyphenyl)propanoic acid
CID 131871320
methyl 2-hydroxy-2-phenyl-2-(4-phenylmethoxyphenyl)acetate
CID 563862
2-(3-methylbut-2-enyl)-1,4-bis(phenylmethoxy)benzene
CID 11121904
2-methyl-2-(4-phenylmethoxyphenyl)pent-4-enoic acid
CID 21347999
1-phenylmethoxy-4-(trifluoromethyl)benzene;4-(trifluoromethyl)phenol
CID 159669707
2-hydroxy-2-phenyl-2-(4-phenylmethoxyphenyl)acetamide
CID 139613624
2-methyl-4-(4-phenylmethoxyphenyl)but-3-en-2-amine
CID 123614414
(2S)-2-acetamido-3-hydroxy-2-(4-phenylmethoxyphenyl)propanoic acid
CID 57129486
3-(4-phenylmethoxyanilino)but-2-enoic acid
CID 154014909

Frequently Asked Questions

What is the IUPAC name of 1-iodo-N-(3-methylbut-2-enyl)-1-(4-phenylmethoxyphenyl)ethane-1,2-diamine?
The IUPAC name of 1-iodo-N-(3-methylbut-2-enyl)-1-(4-phenylmethoxyphenyl)ethane-1,2-diamine (CID 70065777) is 1-iodo-N-(3-methylbut-2-enyl)-1-(4-phenylmethoxyphenyl)ethane-1,2-diamine.
What is the SMILES notation for 1-iodo-N-(3-methylbut-2-enyl)-1-(4-phenylmethoxyphenyl)ethane-1,2-diamine?
The canonical SMILES for 1-iodo-N-(3-methylbut-2-enyl)-1-(4-phenylmethoxyphenyl)ethane-1,2-diamine is CC(C)=CCNC(I)(CN)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 1-iodo-N-(3-methylbut-2-enyl)-1-(4-phenylmethoxyphenyl)ethane-1,2-diamine?
The InChIKey is LWWFYLMMTBIRCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25IN2O/c1-16(2)12-13-23-20(21,15-22)18-8-10-19(11-9-18)24-14-17-6-4-3-5-7-17/h3-12,23H,13-15,22H2,1-2H3.
What are the key properties of 1-iodo-N-(3-methylbut-2-enyl)-1-(4-phenylmethoxyphenyl)ethane-1,2-diamine?
1-iodo-N-(3-methylbut-2-enyl)-1-(4-phenylmethoxyphenyl)ethane-1,2-diamine has a molecular weight of 436.34 g/mol, XLogP of 4.37, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-N-(3-methylbut-2-enyl)-1-(4-phenylmethoxyphenyl)ethane-1,2-diamine is sourced from PubChem (CID 70065777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).